4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C31H38N6O — CID 163797509

About 4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 163797509) has the molecular formula C31H38N6O and a molecular weight of 510.69 g/mol. Its IUPAC name is 4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 163797509
• Molecular Formula: C31H38N6O
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.31
• IUPAC Name: 4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: Cc1ccc(CNc2ncc3c(-c4ccc(CN5CCNCC5)cc4)cn(C4CCC(O)CC4)c3n2)cc1
• InChI: InChI=1S/C31H38N6O/c1-22-2-4-23(5-3-22)18-33-31-34-19-28-29(21-37(30(28)35-31)26-10-12-27(38)13-11-26)25-8-6-24(7-9-25)20-36-16-14-32-15-17-36/h2-9,19,21,26-27,32,38H,10-18,20H2,1H3,(H,33,34,35)
• InChIKey: NCCHBTFJLKZQEA-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 78.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 163797509) is 4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is Cc1ccc(CNc2ncc3c(-c4ccc(CN5CCNCC5)cc4)cn(C4CCC(O)CC4)c3n2)cc1.

What is the InChIKey of 4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The InChIKey is NCCHBTFJLKZQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O/c1-22-2-4-23(5-3-22)18-33-31-34-19-28-29(21-37(30(28)35-31)26-10-12-27(38)13-11-26)25-8-6-24(7-9-25)20-36-16-14-32-15-17-36/h2-9,19,21,26-27,32,38H,10-18,20H2,1H3,(H,33,34,35).

What are the key properties of 4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 510.69 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 163797509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).