4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide

C26H33N7O3S — CID 170281477

About 4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide

4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide (PubChem CID 170281477) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide
• PubChem CID: 170281477
• Molecular Formula: C26H33N7O3S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.24
• IUPAC Name: 4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide
• SMILES: CCONC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1cc(C)c(C2CC2)cc1N(C)S(C)=O
• InChI: InChI=1S/C26H33N7O3S/c1-7-36-32-26(34)20-14-27-24(31-25-11-16(3)28-17(4)29-25)13-21(20)30-22-10-15(2)19(18-8-9-18)12-23(22)33(5)37(6)35/h10-14,18H,7-9H2,1-6H3,(H,32,34)(H2,27,28,29,30,31)
• InChIKey: DHBXABSSNQHEIN-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	4.57
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-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide?

The IUPAC name of 4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide (CID 170281477) is 4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide.

What is the SMILES notation for 4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide?

The canonical SMILES for 4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide is CCONC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1cc(C)c(C2CC2)cc1N(C)S(C)=O.

What is the InChIKey of 4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide?

The InChIKey is DHBXABSSNQHEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3S/c1-7-36-32-26(34)20-14-27-24(31-25-11-16(3)28-17(4)29-25)13-21(20)30-22-10-15(2)19(18-8-9-18)12-23(22)33(5)37(6)35/h10-14,18H,7-9H2,1-6H3,(H,32,34)(H2,27,28,29,30,31).

What are the key properties of 4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide?

4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide is sourced from PubChem (CID 170281477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).