(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide

C32H33Cl2F3N6O — CID 59122220

About (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide

(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide (PubChem CID 59122220) has the molecular formula C32H33Cl2F3N6O and a molecular weight of 645.56 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide
• PubChem CID: 59122220
• Molecular Formula: C32H33Cl2F3N6O
• Molecular Weight: 645.56 g/mol
• Exact Mass: 644.20
• IUPAC Name: (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide
• SMILES: O=C(NCc1ccc(C(F)(F)F)cc1Cl)[C@@H](CC1CCCCC1)Nc1cc(-n2cccc2)nc(NCc2cccc(Cl)c2)n1
• InChI: InChI=1S/C32H33Cl2F3N6O/c33-25-10-6-9-22(15-25)19-39-31-41-28(18-29(42-31)43-13-4-5-14-43)40-27(16-21-7-2-1-3-8-21)30(44)38-20-23-11-12-24(17-26(23)34)32(35,36)37/h4-6,9-15,17-18,21,27H,1-3,7-8,16,19-20H2,(H,38,44)(H2,39,40,41,42)/t27-/m1/s1
• InChIKey: WBVIGIMZHHKJAT-HHHXNRCGSA-N
• XLogP: 8.27
• TPSA: 83.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.56
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide?

The IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide (CID 59122220) is (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide?

The canonical SMILES for (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide is O=C(NCc1ccc(C(F)(F)F)cc1Cl)[C@@H](CC1CCCCC1)Nc1cc(-n2cccc2)nc(NCc2cccc(Cl)c2)n1.

What is the InChIKey of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide?

The InChIKey is WBVIGIMZHHKJAT-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H33Cl2F3N6O/c33-25-10-6-9-22(15-25)19-39-31-41-28(18-29(42-31)43-13-4-5-14-43)40-27(16-21-7-2-1-3-8-21)30(44)38-20-23-11-12-24(17-26(23)34)32(35,36)37/h4-6,9-15,17-18,21,27H,1-3,7-8,16,19-20H2,(H,38,44)(H2,39,40,41,42)/t27-/m1/s1.

What are the key properties of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide?

(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide has a molecular weight of 645.56 g/mol, XLogP of 8.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide is sourced from PubChem (CID 59122220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).