4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

C49H66FN11O3S — CID 167690417

About 4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 167690417) has the molecular formula C49H66FN11O3S and a molecular weight of 908.21 g/mol. Its IUPAC name is 4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 167690417
• Molecular Formula: C49H66FN11O3S
• Molecular Weight: 908.21 g/mol
• Exact Mass: 907.51
• IUPAC Name: 4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(C)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C26H36N6O3S.C23H30FN5/c1-2-3-15-27-26-28-18-23-24(30-32(25(23)29-26)20-9-11-21(33)12-10-20)19-7-13-22(14-8-19)36(34,35)31-16-5-4-6-17-31;1-3-4-13-25-23-26-14-20-21(18-9-11-19(24)12-10-18)28-29(22(20)27-23)15-17-7-5-16(2)6-8-17/h7-8,13-14,18,20-21,33H,2-6,9-12,15-17H2,1H3,(H,27,28,29);9-12,14,16-17H,3-8,13,15H2,1-2H3,(H,25,26,27)
• InChIKey: WVSYKCPRDQZQCW-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 168.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.21
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of 4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 167690417) is 4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for 4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for 4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(C)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is WVSYKCPRDQZQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3S.C23H30FN5/c1-2-3-15-27-26-28-18-23-24(30-32(25(23)29-26)20-9-11-21(33)12-10-20)19-7-13-22(14-8-19)36(34,35)31-16-5-4-6-17-31;1-3-4-13-25-23-26-14-20-21(18-9-11-19(24)12-10-18)28-29(22(20)27-23)15-17-7-5-16(2)6-8-17/h7-8,13-14,18,20-21,33H,2-6,9-12,15-17H2,1H3,(H,27,28,29);9-12,14,16-17H,3-8,13,15H2,1-2H3,(H,25,26,27).

What are the key properties of 4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?

4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 908.21 g/mol, XLogP of 10.03, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;N-butyl-3-(4-fluorophenyl)-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 167690417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).