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

C27H29N7O4S — CID 118401506

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

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 118401506) has the molecular formula C27H29N7O4S and a molecular weight of 547.64 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]-4-methoxybenzenesulfonamide.

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]-4-methoxybenzenesulfonamide
• PubChem CID: 118401506
• Molecular Formula: C27H29N7O4S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.20
• IUPAC Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNS(=O)(=O)c4ccc(OC)cc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H29N7O4S/c1-3-23(35)33-14-4-5-20(16-33)34-27-24(26(28)29-17-30-27)25(32-34)19-8-6-18(7-9-19)15-31-39(36,37)22-12-10-21(38-2)11-13-22/h3,6-13,17,20,31H,1,4-5,14-16H2,2H3,(H2,28,29,30)/t20-/m1/s1
• InChIKey: XDAPJJRGVWQSEE-HXUWFJFHSA-N
• XLogP: 2.91
• TPSA: 145.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	2.91
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-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide?

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]-4-methoxybenzenesulfonamide (CID 118401506) is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide.

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]-4-methoxybenzenesulfonamide?

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]-4-methoxybenzenesulfonamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNS(=O)(=O)c4ccc(OC)cc4)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]-4-methoxybenzenesulfonamide?

The InChIKey is XDAPJJRGVWQSEE-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N7O4S/c1-3-23(35)33-14-4-5-20(16-33)34-27-24(26(28)29-17-30-27)25(32-34)19-8-6-18(7-9-19)15-31-39(36,37)22-12-10-21(38-2)11-13-22/h3,6-13,17,20,31H,1,4-5,14-16H2,2H3,(H2,28,29,30)/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]-4-methoxybenzenesulfonamide?

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 547.64 g/mol, XLogP of 2.91, 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-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 118401506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).