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

C30H32Cl3N7O — CID 59122313

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

(2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide (PubChem CID 59122313) has the molecular formula C30H32Cl3N7O and a molecular weight of 612.99 g/mol. Its IUPAC name is (2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
• PubChem CID: 59122313
• Molecular Formula: C30H32Cl3N7O
• Molecular Weight: 612.99 g/mol
• Exact Mass: 611.17
• IUPAC Name: (2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
• SMILES: O=C(NCc1ccc(Cl)cc1Cl)[C@@H](CC1CCCCC1)Nc1nc(NCc2cccc(Cl)c2)cc(-n2ccnc2)n1
• InChI: InChI=1S/C30H32Cl3N7O/c31-23-8-4-7-21(13-23)17-35-27-16-28(40-12-11-34-19-40)39-30(38-27)37-26(14-20-5-2-1-3-6-20)29(41)36-18-22-9-10-24(32)15-25(22)33/h4,7-13,15-16,19-20,26H,1-3,5-6,14,17-18H2,(H,36,41)(H2,35,37,38,39)/t26-/m1/s1
• InChIKey: ZKAZHULRFWKLIG-AREMUKBSSA-N
• XLogP: 7.30
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.99
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide (CID 59122313) is (2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide.

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

The canonical SMILES for (2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide is O=C(NCc1ccc(Cl)cc1Cl)[C@@H](CC1CCCCC1)Nc1nc(NCc2cccc(Cl)c2)cc(-n2ccnc2)n1.

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

The InChIKey is ZKAZHULRFWKLIG-AREMUKBSSA-N. The full InChI is InChI=1S/C30H32Cl3N7O/c31-23-8-4-7-21(13-23)17-35-27-16-28(40-12-11-34-19-40)39-30(38-27)37-26(14-20-5-2-1-3-6-20)29(41)36-18-22-9-10-24(32)15-25(22)33/h4,7-13,15-16,19-20,26H,1-3,5-6,14,17-18H2,(H,36,41)(H2,35,37,38,39)/t26-/m1/s1.

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

(2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide has a molecular weight of 612.99 g/mol, XLogP of 7.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide is sourced from PubChem (CID 59122313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).