2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide

C28H35ClN4O3 — CID 90839425

About 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide

2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide (PubChem CID 90839425) has the molecular formula C28H35ClN4O3 and a molecular weight of 511.07 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide
• PubChem CID: 90839425
• Molecular Formula: C28H35ClN4O3
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide
• SMILES: CC(C)(C#CC1CC1)NCC(O)C(Cc1ccccc1)NC(=O)c1cc(Cl)nc(N2CCOCC2)c1
• InChI: InChI=1S/C28H35ClN4O3/c1-28(2,11-10-20-8-9-20)30-19-24(34)23(16-21-6-4-3-5-7-21)31-27(35)22-17-25(29)32-26(18-22)33-12-14-36-15-13-33/h3-7,17-18,20,23-24,30,34H,8-9,12-16,19H2,1-2H3,(H,31,35)
• InChIKey: MKDDBCQYTWFNQP-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide (CID 90839425) is 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide is CC(C)(C#CC1CC1)NCC(O)C(Cc1ccccc1)NC(=O)c1cc(Cl)nc(N2CCOCC2)c1.

What is the InChIKey of 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide?

The InChIKey is MKDDBCQYTWFNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O3/c1-28(2,11-10-20-8-9-20)30-19-24(34)23(16-21-6-4-3-5-7-21)31-27(35)22-17-25(29)32-26(18-22)33-12-14-36-15-13-33/h3-7,17-18,20,23-24,30,34H,8-9,12-16,19H2,1-2H3,(H,31,35).

What are the key properties of 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide?

2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide has a molecular weight of 511.07 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 90839425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).