bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane

C108H148FN25O6S2 — CID 167542182

About bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane

bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane (PubChem CID 167542182) has the molecular formula C108H148FN25O6S2 and a molecular weight of 1975.67 g/mol. Its IUPAC name is bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane.

Molecular Properties

• Compound Name: bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane
• PubChem CID: 167542182
• Molecular Formula: C108H148FN25O6S2
• Molecular Weight: 1975.67 g/mol
• Exact Mass: 1974.15
• IUPAC Name: bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane
• SMILES: C.C.C.CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(C)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1.Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
• InChI: InChI=1S/C30H34N8.2C26H36N6O3S.C23H30FN5.3CH4/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27;2*1-2-3-15-27-26-28-18-23-24(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;;;/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36);2*7-8,13-14,18,20-21,33H,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);3*1H4/t25-;;;;;;/m0....../s1
• InChIKey: BIKMEUVZVIGVEE-ZYHQFVPYSA-N
• XLogP: 21.17
• TPSA: 379.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1975.67
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane?

The IUPAC name of bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane (CID 167542182) is bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane.

What is the SMILES notation for bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane?

The canonical SMILES for bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane is C.C.C.CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(C)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1.Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2.

What is the InChIKey of bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane?

The InChIKey is BIKMEUVZVIGVEE-ZYHQFVPYSA-N. The full InChI is InChI=1S/C30H34N8.2C26H36N6O3S.C23H30FN5.3CH4/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27;2*1-2-3-15-27-26-28-18-23-24(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;;;/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36);2*7-8,13-14,18,20-21,33H,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);3*1H4/t25-;;;;;;/m0....../s1.

What are the key properties of bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane?

bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane has a molecular weight of 1975.67 g/mol, XLogP of 21.17, 27 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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;1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;methane is sourced from PubChem (CID 167542182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).