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

C28H30N6O4 — CID 87601564

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

propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate (PubChem CID 87601564) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate.

Molecular Properties

• Compound Name: propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
• PubChem CID: 87601564
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
• SMILES: Cc1cnc(Nc2ccc(N3CCOCC3)c(C(=O)OC(C)C)c2)nc1-c1ccc(C(=O)NCC#N)cc1
• InChI: InChI=1S/C28H30N6O4/c1-18(2)38-27(36)23-16-22(8-9-24(23)34-12-14-37-15-13-34)32-28-31-17-19(3)25(33-28)20-4-6-21(7-5-20)26(35)30-11-10-29/h4-9,16-18H,11-15H2,1-3H3,(H,30,35)(H,31,32,33)
• InChIKey: YVXNJMXFHZNOMU-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 129.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.85
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]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?

The IUPAC name of propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate (CID 87601564) is propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate.

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

The canonical SMILES for propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate is Cc1cnc(Nc2ccc(N3CCOCC3)c(C(=O)OC(C)C)c2)nc1-c1ccc(C(=O)NCC#N)cc1.

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

The InChIKey is YVXNJMXFHZNOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-18(2)38-27(36)23-16-22(8-9-24(23)34-12-14-37-15-13-34)32-28-31-17-19(3)25(33-28)20-4-6-21(7-5-20)26(35)30-11-10-29/h4-9,16-18H,11-15H2,1-3H3,(H,30,35)(H,31,32,33).

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

propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate has a molecular weight of 514.59 g/mol, XLogP of 3.85, 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]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 87601564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).