(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide

C27H30F3N7O — CID 59122086

About (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide

(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide (PubChem CID 59122086) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide
• PubChem CID: 59122086
• Molecular Formula: C27H30F3N7O
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.25
• IUPAC Name: (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide
• SMILES: [C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3cccc3)nc(NCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C27H30F3N7O/c1-31-21-11-9-20(10-12-21)17-32-25(38)22(15-19-7-3-2-4-8-19)34-23-16-24(37-13-5-6-14-37)36-26(35-23)33-18-27(28,29)30/h5-6,9-14,16,19,22H,2-4,7-8,15,17-18H2,(H,32,38)(H2,33,34,35,36)/t22-/m1/s1
• InChIKey: VMDASMVQOSRDDK-JOCHJYFZSA-N
• XLogP: 5.86
• TPSA: 88.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide?

The IUPAC name of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide (CID 59122086) is (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide.

What is the SMILES notation for (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide?

The canonical SMILES for (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide is [C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3cccc3)nc(NCC(F)(F)F)n2)cc1.

What is the InChIKey of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide?

The InChIKey is VMDASMVQOSRDDK-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30F3N7O/c1-31-21-11-9-20(10-12-21)17-32-25(38)22(15-19-7-3-2-4-8-19)34-23-16-24(37-13-5-6-14-37)36-26(35-23)33-18-27(28,29)30/h5-6,9-14,16,19,22H,2-4,7-8,15,17-18H2,(H,32,38)(H2,33,34,35,36)/t22-/m1/s1.

What are the key properties of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide?

(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide has a molecular weight of 525.58 g/mol, XLogP of 5.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 59122086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).