4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C31H43N7O — CID 166023898

About 4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 166023898) has the molecular formula C31H43N7O and a molecular weight of 529.73 g/mol. Its IUPAC name is 4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
• PubChem CID: 166023898
• Molecular Formula: C31H43N7O
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.35
• IUPAC Name: 4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
• SMILES: Cc1ccc(CNc2ncc(-c3ccc(CN4CCN(C(C)C)CC4)cn3)c(NC3CCC(O)CC3)n2)cc1
• InChI: InChI=1S/C31H43N7O/c1-22(2)38-16-14-37(15-17-38)21-25-8-13-29(32-19-25)28-20-34-31(33-18-24-6-4-23(3)5-7-24)36-30(28)35-26-9-11-27(39)12-10-26/h4-8,13,19-20,22,26-27,39H,9-12,14-18,21H2,1-3H3,(H2,33,34,35,36)
• InChIKey: DKAKBZPRFLEKBS-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 89.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 166023898) is 4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cc1ccc(CNc2ncc(-c3ccc(CN4CCN(C(C)C)CC4)cn3)c(NC3CCC(O)CC3)n2)cc1.

What is the InChIKey of 4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The InChIKey is DKAKBZPRFLEKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O/c1-22(2)38-16-14-37(15-17-38)21-25-8-13-29(32-19-25)28-20-34-31(33-18-24-6-4-23(3)5-7-24)36-30(28)35-26-9-11-27(39)12-10-26/h4-8,13,19-20,22,26-27,39H,9-12,14-18,21H2,1-3H3,(H2,33,34,35,36).

What are the key properties of 4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 529.73 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 166023898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).