N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide

C27H28FN7O3S — CID 118401438

About N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide (PubChem CID 118401438) has the molecular formula C27H28FN7O3S and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide
• PubChem CID: 118401438
• Molecular Formula: C27H28FN7O3S
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNS(=O)(=O)c4cc(C)ccc4F)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H28FN7O3S/c1-3-23(36)34-12-4-5-20(15-34)35-27-24(26(29)30-16-31-27)25(33-35)19-9-7-18(8-10-19)14-32-39(37,38)22-13-17(2)6-11-21(22)28/h3,6-11,13,16,20,32H,1,4-5,12,14-15H2,2H3,(H2,29,30,31)/t20-/m1/s1
• InChIKey: APCVWBCUCMIPOU-HXUWFJFHSA-N
• XLogP: 3.35
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide?

The IUPAC name of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide (CID 118401438) is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide.

What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide?

The canonical SMILES for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNS(=O)(=O)c4cc(C)ccc4F)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide?

The InChIKey is APCVWBCUCMIPOU-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28FN7O3S/c1-3-23(36)34-12-4-5-20(15-34)35-27-24(26(29)30-16-31-27)25(33-35)19-9-7-18(8-10-19)14-32-39(37,38)22-13-17(2)6-11-21(22)28/h3,6-11,13,16,20,32H,1,4-5,12,14-15H2,2H3,(H2,29,30,31)/t20-/m1/s1.

What are the key properties of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide?

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide has a molecular weight of 549.63 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 118401438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).