(2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C28H36F3N7O2 — CID 59122142

About (2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

(2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 59122142) has the molecular formula C28H36F3N7O2 and a molecular weight of 559.64 g/mol. Its IUPAC name is (2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 59122142
• Molecular Formula: C28H36F3N7O2
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.29
• IUPAC Name: (2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: COCCCNc1nc(N[C@H](CC2CCCCC2)C(=O)NCc2ccc(C(F)(F)F)cc2)cc(-n2ccnc2)n1
• InChI: InChI=1S/C28H36F3N7O2/c1-40-15-5-12-33-27-36-24(17-25(37-27)38-14-13-32-19-38)35-23(16-20-6-3-2-4-7-20)26(39)34-18-21-8-10-22(11-9-21)28(29,30)31/h8-11,13-14,17,19-20,23H,2-7,12,15-16,18H2,1H3,(H,34,39)(H2,33,35,36,37)/t23-/m1/s1
• InChIKey: PTQJZLSLOBDRJS-HSZRJFAPSA-N
• XLogP: 5.20
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of (2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 59122142) is (2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

What is the SMILES notation for (2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?

The canonical SMILES for (2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is COCCCNc1nc(N[C@H](CC2CCCCC2)C(=O)NCc2ccc(C(F)(F)F)cc2)cc(-n2ccnc2)n1.

What is the InChIKey of (2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?

The InChIKey is PTQJZLSLOBDRJS-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H36F3N7O2/c1-40-15-5-12-33-27-36-24(17-25(37-27)38-14-13-32-19-38)35-23(16-20-6-3-2-4-7-20)26(39)34-18-21-8-10-22(11-9-21)28(29,30)31/h8-11,13-14,17,19-20,23H,2-7,12,15-16,18H2,1H3,(H,34,39)(H2,33,35,36,37)/t23-/m1/s1.

What are the key properties of (2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?

(2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 559.64 g/mol, XLogP of 5.20, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 59122142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).