6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide

C22H27N7O4S — CID 175304331

IUPAC6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ccc(C)cc1NS(C)(=O)=O
InChIInChI=1S/C22H27N7O4S/c1-6-33-28-22(30)16-12-23-20(27-21-10-14(3)24-15(4)25-21)11-18(16)26-17-8-7-13(2)9-19(17)29-34(5,31)32/h7-12,29H,6H2,1-5H3,(H,28,30)(H2,23,24,25,26,27)
InChIKeyBEVDBKLIEODBCD-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.34
Rot. Bonds9

About 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide

6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide (PubChem CID 175304331) has the molecular formula C22H27N7O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide
PubChem CID175304331
Molecular FormulaC22H27N7O4S
Molecular Weight485.57 g/mol
Exact Mass485.18
IUPAC Name6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ccc(C)cc1NS(C)(=O)=O
InChIInChI=1S/C22H27N7O4S/c1-6-33-28-22(30)16-12-23-20(27-21-10-14(3)24-15(4)25-21)11-18(16)26-17-8-7-13(2)9-19(17)29-34(5,31)32/h7-12,29H,6H2,1-5H3,(H,28,30)(H2,23,24,25,26,27)
InChIKeyBEVDBKLIEODBCD-UHFFFAOYSA-N
XLogP3.34
TPSA147.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide
CID 163387356
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide
CID 167101402
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide
CID 170285405
4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine
CID 170166427
4-[4-cyclopropyl-2-(methanesulfonamido)anilino]-N-ethoxy-6-[(5-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide
CID 175304202
4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide
CID 170281477
N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide
CID 167101509
6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(2-methoxy-3-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 90153800
4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387672
N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387624
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 163387500
6-[(2,5-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[5-fluoro-2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]pyridine-3-carboxamide
CID 167101505

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide?
The IUPAC name of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide (CID 175304331) is 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide?
The canonical SMILES for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide is CCONC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ccc(C)cc1NS(C)(=O)=O.
What is the InChIKey of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide?
The InChIKey is BEVDBKLIEODBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4S/c1-6-33-28-22(30)16-12-23-20(27-21-10-14(3)24-15(4)25-21)11-18(16)26-17-8-7-13(2)9-19(17)29-34(5,31)32/h7-12,29H,6H2,1-5H3,(H,28,30)(H2,23,24,25,26,27).
What are the key properties of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide?
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide is sourced from PubChem (CID 175304331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).