N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide

C28H31N7O4S — CID 118401420

About N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide (PubChem CID 118401420) has the molecular formula C28H31N7O4S and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide
• PubChem CID: 118401420
• Molecular Formula: C28H31N7O4S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.22
• IUPAC Name: N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CNS(=O)(=O)c4ccc(C)cc4OC)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H31N7O4S/c1-4-24(36)34-13-5-6-21(16-34)35-28-25(27(29)30-17-31-28)26(33-35)20-10-8-19(9-11-20)15-32-40(37,38)23-12-7-18(2)14-22(23)39-3/h4,7-12,14,17,21,32H,1,5-6,13,15-16H2,2-3H3,(H2,29,30,31)
• InChIKey: YLVJXROLXPKEAW-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 145.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide?

The IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide (CID 118401420) is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide?

The canonical SMILES for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(CNS(=O)(=O)c4ccc(C)cc4OC)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide?

The InChIKey is YLVJXROLXPKEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4S/c1-4-24(36)34-13-5-6-21(16-34)35-28-25(27(29)30-17-31-28)26(33-35)20-10-8-19(9-11-20)15-32-40(37,38)23-12-7-18(2)14-22(23)39-3/h4,7-12,14,17,21,32H,1,5-6,13,15-16H2,2-3H3,(H2,29,30,31).

What are the key properties of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide?

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide has a molecular weight of 561.67 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide is sourced from PubChem (CID 118401420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).