3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide

C27H30N6O4 — CID 57461531

About 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide

3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide (PubChem CID 57461531) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
• PubChem CID: 57461531
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
• SMILES: NC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3cc(C(=O)NC4CC4)ccc3c2=O)nc1
• InChI: InChI=1S/C27H30N6O4/c28-24(34)18-7-11-23(29-14-18)32-26(36)22(12-16-4-2-1-3-5-16)33-15-30-21-13-17(6-10-20(21)27(33)37)25(35)31-19-8-9-19/h6-7,10-11,13-16,19,22H,1-5,8-9,12H2,(H2,28,34)(H,31,35)(H,29,32,36)
• InChIKey: PFDPBYBHQFVHIG-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 149.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?

The IUPAC name of 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide (CID 57461531) is 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide.

What is the SMILES notation for 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?

The canonical SMILES for 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide is NC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3cc(C(=O)NC4CC4)ccc3c2=O)nc1.

What is the InChIKey of 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?

The InChIKey is PFDPBYBHQFVHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c28-24(34)18-7-11-23(29-14-18)32-26(36)22(12-16-4-2-1-3-5-16)33-15-30-21-13-17(6-10-20(21)27(33)37)25(35)31-19-8-9-19/h6-7,10-11,13-16,19,22H,1-5,8-9,12H2,(H2,28,34)(H,31,35)(H,29,32,36).

What are the key properties of 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?

3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 57461531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).