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

C47H63FN12O4S — CID 157432922

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

1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[6-(butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 157432922) has the molecular formula C47H63FN12O4S and a molecular weight of 911.17 g/mol. Its IUPAC name is 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[6-(butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[6-(butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• PubChem CID: 157432922
• Molecular Formula: C47H63FN12O4S
• Molecular Weight: 911.17 g/mol
• Exact Mass: 910.48
• IUPAC Name: 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[6-(butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• SMILES: CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(N)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C25H34N6O4S.C22H29FN6/c1-2-3-12-26-25-27-17-22-23(29-31(24(22)28-25)19-6-8-20(32)9-7-19)18-4-10-21(11-5-18)36(33,34)30-13-15-35-16-14-30;1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h4-5,10-11,17,19-20,32H,2-3,6-9,12-16H2,1H3,(H,26,27,28);6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)
• InChIKey: BQTJNYNEJRNPMN-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 204.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.17
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[6-(butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 157432922) is 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[6-(butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

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

The canonical SMILES for 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[6-(butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(N)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nn(C3CCC(O)CC3)c2n1.

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

The InChIKey is BQTJNYNEJRNPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4S.C22H29FN6/c1-2-3-12-26-25-27-17-22-23(29-31(24(22)28-25)19-6-8-20(32)9-7-19)18-4-10-21(11-5-18)36(33,34)30-13-15-35-16-14-30;1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h4-5,10-11,17,19-20,32H,2-3,6-9,12-16H2,1H3,(H,26,27,28);6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27).

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

1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[6-(butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 911.17 g/mol, XLogP of 7.56, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[6-(butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 157432922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).