4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide

C28H26ClN7O — CID 66676850

IUPAC4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(n2nc(-c3cc4nc(-c5ccccc5)ccc4cc3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H26ClN7O/c1-31-28(37)17-7-10-19(11-8-17)36-27-24(26(30)32-15-33-27)25(35-36)20-14-23-18(13-21(20)29)9-12-22(34-23)16-5-3-2-4-6-16/h2-6,9,12-15,17,19H,7-8,10-11H2,1H3,(H,31,37)(H2,30,32,33)
InChIKeyUIWZEAFRLBSDBK-UHFFFAOYSA-N
MW512.02 g/mol
LogP5.42
Rot. Bonds4

About 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide

4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide (PubChem CID 66676850) has the molecular formula C28H26ClN7O and a molecular weight of 512.02 g/mol. Its IUPAC name is 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide
PubChem CID66676850
Molecular FormulaC28H26ClN7O
Molecular Weight512.02 g/mol
Exact Mass511.19
IUPAC Name4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(n2nc(-c3cc4nc(-c5ccccc5)ccc4cc3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H26ClN7O/c1-31-28(37)17-7-10-19(11-8-17)36-27-24(26(30)32-15-33-27)25(35-36)20-14-23-18(13-21(20)29)9-12-22(34-23)16-5-3-2-4-6-16/h2-6,9,12-15,17,19H,7-8,10-11H2,1H3,(H,31,37)(H2,30,32,33)
InChIKeyUIWZEAFRLBSDBK-UHFFFAOYSA-N
XLogP5.42
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.02
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide (CID 66676850) is 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(n2nc(-c3cc4nc(-c5ccccc5)ccc4cc3Cl)c3c(N)ncnc32)CC1.
What is the InChIKey of 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is UIWZEAFRLBSDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O/c1-31-28(37)17-7-10-19(11-8-17)36-27-24(26(30)32-15-33-27)25(35-36)20-14-23-18(13-21(20)29)9-12-22(34-23)16-5-3-2-4-6-16/h2-6,9,12-15,17,19H,7-8,10-11H2,1H3,(H,31,37)(H2,30,32,33).
What are the key properties of 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide?
4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 512.02 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 66676850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).