propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate

C27H28N6O4 — CID 87602514

About propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate

propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate (PubChem CID 87602514) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate.

Molecular Properties

• Compound Name: propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
• PubChem CID: 87602514
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
• SMILES: CC(C)OC(=O)c1cc(Nc2nccc(-c3ccc(C(=O)NCC#N)cc3)n2)ccc1N1CCOCC1
• InChI: InChI=1S/C27H28N6O4/c1-18(2)37-26(35)22-17-21(7-8-24(22)33-13-15-36-16-14-33)31-27-30-11-9-23(32-27)19-3-5-20(6-4-19)25(34)29-12-10-28/h3-9,11,17-18H,12-16H2,1-2H3,(H,29,34)(H,30,31,32)
• InChIKey: RHSXRHZFHSGCIP-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 129.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?

The IUPAC name of propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate (CID 87602514) is propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate.

What is the SMILES notation for propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?

The canonical SMILES for propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate is CC(C)OC(=O)c1cc(Nc2nccc(-c3ccc(C(=O)NCC#N)cc3)n2)ccc1N1CCOCC1.

What is the InChIKey of propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?

The InChIKey is RHSXRHZFHSGCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-18(2)37-26(35)22-17-21(7-8-24(22)33-13-15-36-16-14-33)31-27-30-11-9-23(32-27)19-3-5-20(6-4-19)25(34)29-12-10-28/h3-9,11,17-18H,12-16H2,1-2H3,(H,29,34)(H,30,31,32).

What are the key properties of propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?

propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate has a molecular weight of 500.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 87602514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).