N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide

C24H31N7O5S — CID 170281736

About N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide

N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide (PubChem CID 170281736) has the molecular formula C24H31N7O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide
• PubChem CID: 170281736
• Molecular Formula: C24H31N7O5S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.21
• IUPAC Name: N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide
• SMILES: CCONC(=O)c1cnc(Nc2ccnc(OC)n2)cc1Nc1ccc(C(C)C)cc1N(C)S(C)(=O)=O
• InChI: InChI=1S/C24H31N7O5S/c1-7-36-30-23(32)17-14-26-22(28-21-10-11-25-24(29-21)35-5)13-19(17)27-18-9-8-16(15(2)3)12-20(18)31(4)37(6,33)34/h8-15H,7H2,1-6H3,(H,30,32)(H2,25,26,27,28,29)
• InChIKey: GEZBNUHICMEGCH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 147.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide?

The IUPAC name of N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide (CID 170281736) is N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide.

What is the SMILES notation for N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide?

The canonical SMILES for N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide is CCONC(=O)c1cnc(Nc2ccnc(OC)n2)cc1Nc1ccc(C(C)C)cc1N(C)S(C)(=O)=O.

What is the InChIKey of N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide?

The InChIKey is GEZBNUHICMEGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O5S/c1-7-36-30-23(32)17-14-26-22(28-21-10-11-25-24(29-21)35-5)13-19(17)27-18-9-8-16(15(2)3)12-20(18)31(4)37(6,33)34/h8-15H,7H2,1-6H3,(H,30,32)(H2,25,26,27,28,29).

What are the key properties of N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide?

N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide is sourced from PubChem (CID 170281736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).