CS-0255380
1-((R)-3-(5-(2-((R)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-2-oxoethyl)-4-imino-3-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one Ibrutinib Impurity
Manufacturer: ChemScene
CAS Number: None
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Purity
97%
MDL No
None
Storage
4°C, protect from light
Shipping
Room temperature in continental US; may vary elsewhere.
Molecular Formula
C₄₉H₄₆N₁₂O₄
Molecular Weight
866.97
Synonyms
None
SMILES
NC1=C2C(N(N=C2C3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H]5CCCN(C5)C(CN6C=NC7=C(C6=N)C(C8=CC=C(C=C8)OC9=CC=CC=C9)=NN7[C@@H]%10CCCN(C%10)C(C=C)=O)=O)=NC=N1
Tpsa
188.19
Logp
7.56597
H Acceptors
14
H Donors
2
Rotatable Bonds
11
Other Options
...
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SAFETY INFORMATION
Pictograms
Signal Word
Warning
UN Number
N/A
Class
N/A
Packing Group
N/A
Hazard Statements
Precautionary Statements
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Purity: 97%
MDL No: None
Storage: 4°C, protect from light
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₄₉H₄₆N₁₂O₄
Molecular Weight: 866.97
Synonyms: None
SMILES: NC1=C2C(N(N=C2C3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H]5CCCN(C5)C(CN6C=NC7=C(C6=N)C(C8=CC=C(C=C8)OC9=CC=CC=C9)=NN7[C@@H]%10CCCN(C%10)C(C=C)=O)=O)=NC=N1
Tpsa: 188.19
Logp: 7.56597
H Acceptors: 14
H Donors: 2
Rotatable Bonds: 11
Purity:
97%
MDL No:
None
Storage:
4°C, protect from light
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₄₉H₄₆N₁₂O₄
Molecular Weight:
866.97
Synonyms:
None
SMILES:
NC1=C2C(N(N=C2C3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H]5CCCN(C5)C(CN6C=NC7=C(C6=N)C(C8=CC=C(C=C8)OC9=CC=CC=C9)=NN7[C@@H]%10CCCN(C%10)C(C=C)=O)=O)=NC=N1
Tpsa:
188.19
Logp:
7.56597
H Acceptors:
14
H Donors:
2
Rotatable Bonds:
11
Purity: 98%
MDL No: None
Storage: 4°C, protect from light
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₅H₂₄N₆O₃
Molecular Weight: 456.50
Synonyms: None
SMILES: C=CC(N1C[C@H]([N@+]2([O-])N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C5=C(N)N=CN=C52)CCC1)=O
Tpsa: 116.76
Logp: 3.5992
H Acceptors: 7
H Donors: 1
Rotatable Bonds: 5
Purity:
98%
MDL No:
None
Storage:
4°C, protect from light
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₅H₂₄N₆O₃
Molecular Weight:
456.50
Synonyms:
None
SMILES:
C=CC(N1C[C@H]([N@+]2([O-])N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C5=C(N)N=CN=C52)CCC1)=O
Tpsa:
116.76
Logp:
3.5992
H Acceptors:
7
H Donors:
1
Rotatable Bonds:
5
Purity: 98%
MDL No: None
Storage: 4°C, protect from light
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₆H₂₆N₆O₂
Molecular Weight: 454.52
Synonyms: None
SMILES: NC1=C2C(N(N=C2C3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H]5CCCN(C5)C(C(C)=C)=O)=NC=N1
Tpsa: 99.16
Logp: 4.6074
H Acceptors: 7
H Donors: 1
Rotatable Bonds: 5
Purity:
98%
MDL No:
None
Storage:
4°C, protect from light
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₆H₂₆N₆O₂
Molecular Weight:
454.52
Synonyms:
None
SMILES:
NC1=C2C(N(N=C2C3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H]5CCCN(C5)C(C(C)=C)=O)=NC=N1
Tpsa:
99.16
Logp:
4.6074
H Acceptors:
7
H Donors:
1
Rotatable Bonds:
5
Purity: 98%
MDL No: None
Storage: 4°C, protect from light
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₆H₂₀ClN₅O₅
Molecular Weight: 517.92
Synonyms: Neratinib Impurity 2
SMILES: O=C(O)C(NC1=C(OCC)C=C2N=CC(C#N)=C(NC3=CC=C(OCC4=NC=CC=C4)C(Cl)=C3)C2=C1)=O
Tpsa: 146.46
Logp: 4.89928
H Acceptors: 8
H Donors: 3
Rotatable Bonds: 8
Purity:
98%
MDL No:
None
Storage:
4°C, protect from light
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₆H₂₀ClN₅O₅
Molecular Weight:
517.92
Synonyms:
Neratinib Impurity 2
SMILES:
O=C(O)C(NC1=C(OCC)C=C2N=CC(C#N)=C(NC3=CC=C(OCC4=NC=CC=C4)C(Cl)=C3)C2=C1)=O
Tpsa:
146.46
Logp:
4.89928
H Acceptors:
8
H Donors:
3
Rotatable Bonds:
8