3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide

C30H41N9O — CID 20814614

About 3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide

3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide (PubChem CID 20814614) has the molecular formula C30H41N9O and a molecular weight of 543.72 g/mol. Its IUPAC name is 3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
• PubChem CID: 20814614
• Molecular Formula: C30H41N9O
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.34
• IUPAC Name: 3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
• SMILES: [C-]#[N+]c1ccc(CNC(=O)C(CC2CCCCC2)Nc2cc(-n3cnc(CN(C)C)c3)nc(N(C)CC)n2)cc1
• InChI: InChI=1S/C30H41N9O/c1-6-38(5)30-35-27(17-28(36-30)39-20-25(33-21-39)19-37(3)4)34-26(16-22-10-8-7-9-11-22)29(40)32-18-23-12-14-24(31-2)15-13-23/h12-15,17,20-22,26H,6-11,16,18-19H2,1,3-5H3,(H,32,40)(H,34,35,36)
• InChIKey: VXTHMHXUFYMAOO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 95.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?

The IUPAC name of 3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide (CID 20814614) is 3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide.

What is the SMILES notation for 3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?

The canonical SMILES for 3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide is [C-]#[N+]c1ccc(CNC(=O)C(CC2CCCCC2)Nc2cc(-n3cnc(CN(C)C)c3)nc(N(C)CC)n2)cc1.

What is the InChIKey of 3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?

The InChIKey is VXTHMHXUFYMAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9O/c1-6-38(5)30-35-27(17-28(36-30)39-20-25(33-21-39)19-37(3)4)34-26(16-22-10-8-7-9-11-22)29(40)32-18-23-12-14-24(31-2)15-13-23/h12-15,17,20-22,26H,6-11,16,18-19H2,1,3-5H3,(H,32,40)(H,34,35,36).

What are the key properties of 3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?

3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide has a molecular weight of 543.72 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide is sourced from PubChem (CID 20814614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).