4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide

C25H30N6O4S — CID 163387672

About 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide

4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide (PubChem CID 163387672) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
• PubChem CID: 163387672
• Molecular Formula: C25H30N6O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.20
• IUPAC Name: 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
• SMILES: CCONC(=O)c1cnc(Nc2ccc(C)nc2)cc1Nc1ccc(C2CC2)cc1N(C)S(C)(=O)=O
• InChI: InChI=1S/C25H30N6O4S/c1-5-35-30-25(32)20-15-27-24(28-19-10-6-16(2)26-14-19)13-22(20)29-21-11-9-18(17-7-8-17)12-23(21)31(3)36(4,33)34/h6,9-15,17H,5,7-8H2,1-4H3,(H,30,32)(H2,27,28,29)
• InChIKey: JCWJULNGJSZIBA-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide?

The IUPAC name of 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide (CID 163387672) is 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide.

What is the SMILES notation for 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide?

The canonical SMILES for 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide is CCONC(=O)c1cnc(Nc2ccc(C)nc2)cc1Nc1ccc(C2CC2)cc1N(C)S(C)(=O)=O.

What is the InChIKey of 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide?

The InChIKey is JCWJULNGJSZIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-5-35-30-25(32)20-15-27-24(28-19-10-6-16(2)26-14-19)13-22(20)29-21-11-9-18(17-7-8-17)12-23(21)31(3)36(4,33)34/h6,9-15,17H,5,7-8H2,1-4H3,(H,30,32)(H2,27,28,29).

What are the key properties of 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide?

4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 163387672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).