N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide

C27H28ClN7O — CID 78057026

About N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide

N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 78057026) has the molecular formula C27H28ClN7O and a molecular weight of 502.02 g/mol. Its IUPAC name is N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide
• PubChem CID: 78057026
• Molecular Formula: C27H28ClN7O
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.20
• IUPAC Name: N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide
• SMILES: CN(C(=O)C=CCN(C)C1CCC1)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1
• InChI: InChI=1S/C27H28ClN7O/c1-33(20-5-3-6-20)16-4-7-23(36)34(2)21-12-14-22(15-13-21)35-27-24(26(29)30-17-31-27)25(32-35)18-8-10-19(28)11-9-18/h4,7-15,17,20H,3,5-6,16H2,1-2H3,(H2,29,30,31)
• InChIKey: XLZYMWOICMSBOQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide?

The IUPAC name of N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide (CID 78057026) is N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide.

What is the SMILES notation for N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide?

The canonical SMILES for N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide is CN(C(=O)C=CCN(C)C1CCC1)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.

What is the InChIKey of N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide?

The InChIKey is XLZYMWOICMSBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O/c1-33(20-5-3-6-20)16-4-7-23(36)34(2)21-12-14-22(15-13-21)35-27-24(26(29)30-17-31-27)25(32-35)18-8-10-19(28)11-9-18/h4,7-15,17,20H,3,5-6,16H2,1-2H3,(H2,29,30,31).

What are the key properties of N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide?

N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 502.02 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 78057026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).