4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C58H83N13O6S2 — CID 162208488

About 4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 162208488) has the molecular formula C58H83N13O6S2 and a molecular weight of 1122.52 g/mol. Its IUPAC name is 4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• PubChem CID: 162208488
• Molecular Formula: C58H83N13O6S2
• Molecular Weight: 1122.52 g/mol
• Exact Mass: 1121.60
• IUPAC Name: 4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• SMILES: CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCC(N5CCCCC5)CC4)cc3)nn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C31H45N7O3S.C27H38N6O3S/c1-2-3-17-32-31-33-22-28-29(35-38(30(28)34-31)25-9-11-26(39)12-10-25)23-7-13-27(14-8-23)42(40,41)37-20-15-24(16-21-37)36-18-5-4-6-19-36;1-3-4-15-28-27-29-18-24-25(31-33(26(24)30-27)21-7-9-22(34)10-8-21)20-5-11-23(12-6-20)37(35,36)32-16-13-19(2)14-17-32/h7-8,13-14,22,24-26,39H,2-6,9-12,15-21H2,1H3,(H,32,33,34);5-6,11-12,18-19,21-22,34H,3-4,7-10,13-17H2,1-2H3,(H,28,29,30)
• InChIKey: ZSNFEZNYIJYYBP-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 229.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.52
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The IUPAC name of 4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 162208488) is 4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCC(N5CCCCC5)CC4)cc3)nn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The InChIKey is ZSNFEZNYIJYYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7O3S.C27H38N6O3S/c1-2-3-17-32-31-33-22-28-29(35-38(30(28)34-31)25-9-11-26(39)12-10-25)23-7-13-27(14-8-23)42(40,41)37-20-15-24(16-21-37)36-18-5-4-6-19-36;1-3-4-15-28-27-29-18-24-25(31-33(26(24)30-27)21-7-9-22(34)10-8-21)20-5-11-23(12-6-20)37(35,36)32-16-13-19(2)14-17-32/h7-8,13-14,22,24-26,39H,2-6,9-12,15-21H2,1H3,(H,32,33,34);5-6,11-12,18-19,21-22,34H,3-4,7-10,13-17H2,1-2H3,(H,28,29,30).

What are the key properties of 4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 1122.52 g/mol, XLogP of 9.42, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(butylamino)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-[4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 162208488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).