4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C31H39N7O — CID 167243521

About 4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 167243521) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is 4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• PubChem CID: 167243521
• Molecular Formula: C31H39N7O
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.32
• IUPAC Name: 4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• SMILES: Cc1ccc(CNc2ncc3c(-c4ccc(CN5CCN(C)CC5)cc4)nn(C4CCC(O)CC4)c3n2)cc1
• InChI: InChI=1S/C31H39N7O/c1-22-3-5-23(6-4-22)19-32-31-33-20-28-29(35-38(30(28)34-31)26-11-13-27(39)14-12-26)25-9-7-24(8-10-25)21-37-17-15-36(2)16-18-37/h3-10,20,26-27,39H,11-19,21H2,1-2H3,(H,32,33,34)
• InChIKey: KWOQTXTTZNKENY-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 82.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The IUPAC name of 4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 167243521) is 4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is Cc1ccc(CNc2ncc3c(-c4ccc(CN5CCN(C)CC5)cc4)nn(C4CCC(O)CC4)c3n2)cc1.

What is the InChIKey of 4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The InChIKey is KWOQTXTTZNKENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O/c1-22-3-5-23(6-4-22)19-32-31-33-20-28-29(35-38(30(28)34-31)26-11-13-27(39)14-12-26)25-9-7-24(8-10-25)21-37-17-15-36(2)16-18-37/h3-10,20,26-27,39H,11-19,21H2,1-2H3,(H,32,33,34).

What are the key properties of 4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 525.70 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 167243521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).