4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

C28H38N6O — CID 123148798

About 4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 123148798) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
• PubChem CID: 123148798
• Molecular Formula: C28H38N6O
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.31
• IUPAC Name: 4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
• SMILES: CCCCNc1ncc(-c2ccc(CNCc3ccccc3)cn2)c(NCC2CCC(O)CC2)n1
• InChI: InChI=1S/C28H38N6O/c1-2-3-15-30-28-33-20-25(27(34-28)32-18-22-9-12-24(35)13-10-22)26-14-11-23(19-31-26)17-29-16-21-7-5-4-6-8-21/h4-8,11,14,19-20,22,24,29,35H,2-3,9-10,12-13,15-18H2,1H3,(H2,30,32,33,34)
• InChIKey: CBZVUAVLYQYYJZ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 94.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?

The IUPAC name of 4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (CID 123148798) is 4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.

What is the SMILES notation for 4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?

The canonical SMILES for 4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(CNCc3ccccc3)cn2)c(NCC2CCC(O)CC2)n1.

What is the InChIKey of 4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?

The InChIKey is CBZVUAVLYQYYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O/c1-2-3-15-30-28-33-20-25(27(34-28)32-18-22-9-12-24(35)13-10-22)26-14-11-23(19-31-26)17-29-16-21-7-5-4-6-8-21/h4-8,11,14,19-20,22,24,29,35H,2-3,9-10,12-13,15-18H2,1H3,(H2,30,32,33,34).

What are the key properties of 4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?

4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 474.65 g/mol, XLogP of 5.00, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 123148798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).