2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide

C28H39N5O3S — CID 91102690

About 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide

2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide (PubChem CID 91102690) has the molecular formula C28H39N5O3S and a molecular weight of 525.72 g/mol. Its IUPAC name is 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide
• PubChem CID: 91102690
• Molecular Formula: C28H39N5O3S
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.28
• IUPAC Name: 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide
• SMILES: C#CCNCCC(Cc1ccccc1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(=O)(=O)C(C)C)c1
• InChI: InChI=1S/C28H39N5O3S/c1-6-13-29-14-12-25(16-22-10-8-7-9-11-22)31-28(34)23-17-26(30-19-24-15-21(24)4)32-27(18-23)33(5)37(35,36)20(2)3/h1,7-11,17-18,20-21,24-25,29H,12-16,19H2,2-5H3,(H,30,32)(H,31,34)
• InChIKey: FCQFVJJMJVJTCT-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide (CID 91102690) is 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide is C#CCNCCC(Cc1ccccc1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(=O)(=O)C(C)C)c1.

What is the InChIKey of 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide?

The InChIKey is FCQFVJJMJVJTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3S/c1-6-13-29-14-12-25(16-22-10-8-7-9-11-22)31-28(34)23-17-26(30-19-24-15-21(24)4)32-27(18-23)33(5)37(35,36)20(2)3/h1,7-11,17-18,20-21,24-25,29H,12-16,19H2,2-5H3,(H,30,32)(H,31,34).

What are the key properties of 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide?

2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide has a molecular weight of 525.72 g/mol, XLogP of 3.28, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 91102690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).