2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide

C31H34Cl3N7O — CID 20814427

About 2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide

2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide (PubChem CID 20814427) has the molecular formula C31H34Cl3N7O and a molecular weight of 627.02 g/mol. Its IUPAC name is 2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
• PubChem CID: 20814427
• Molecular Formula: C31H34Cl3N7O
• Molecular Weight: 627.02 g/mol
• Exact Mass: 625.19
• IUPAC Name: 2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
• SMILES: Cc1nccn1-c1cc(NC(CC2CCCCC2)C(=O)NCc2ccc(Cl)cc2Cl)nc(NCc2cccc(Cl)c2)n1
• InChI: InChI=1S/C31H34Cl3N7O/c1-20-35-12-13-41(20)29-17-28(39-31(40-29)37-18-22-8-5-9-24(32)14-22)38-27(15-21-6-3-2-4-7-21)30(42)36-19-23-10-11-25(33)16-26(23)34/h5,8-14,16-17,21,27H,2-4,6-7,15,18-19H2,1H3,(H,36,42)(H2,37,38,39,40)
• InChIKey: UFNMMOJASNDRQF-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.02
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide?

The IUPAC name of 2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide (CID 20814427) is 2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide.

What is the SMILES notation for 2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide?

The canonical SMILES for 2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide is Cc1nccn1-c1cc(NC(CC2CCCCC2)C(=O)NCc2ccc(Cl)cc2Cl)nc(NCc2cccc(Cl)c2)n1.

What is the InChIKey of 2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide?

The InChIKey is UFNMMOJASNDRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl3N7O/c1-20-35-12-13-41(20)29-17-28(39-31(40-29)37-18-22-8-5-9-24(32)14-22)38-27(15-21-6-3-2-4-7-21)30(42)36-19-23-10-11-25(33)16-26(23)34/h5,8-14,16-17,21,27H,2-4,6-7,15,18-19H2,1H3,(H,36,42)(H2,37,38,39,40).

What are the key properties of 2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide?

2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide has a molecular weight of 627.02 g/mol, XLogP of 7.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide is sourced from PubChem (CID 20814427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).