4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide

C23H28ClN5O3S — CID 170284981

IUPAC4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cc(Cl)c(C2CC2)cc1N(C)SC
InChIInChI=1S/C23H28ClN5O3S/c1-4-32-28-23(31)16-12-25-21(27-22(30)14-7-8-14)11-18(16)26-19-10-17(24)15(13-5-6-13)9-20(19)29(2)33-3/h9-14H,4-8H2,1-3H3,(H,28,31)(H2,25,26,27,30)
InChIKeyCFZKRPOOWZGVNH-UHFFFAOYSA-N
MW490.03 g/mol
LogP5.10
Rot. Bonds10

About 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide

4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide (PubChem CID 170284981) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide
PubChem CID170284981
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Name4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cc(Cl)c(C2CC2)cc1N(C)SC
InChIInChI=1S/C23H28ClN5O3S/c1-4-32-28-23(31)16-12-25-21(27-22(30)14-7-8-14)11-18(16)26-19-10-17(24)15(13-5-6-13)9-20(19)29(2)33-3/h9-14H,4-8H2,1-3H3,(H,28,31)(H2,25,26,27,30)
InChIKeyCFZKRPOOWZGVNH-UHFFFAOYSA-N
XLogP5.10
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.03
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxypyridine-3-carboxamide
CID 163387406
4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide
CID 163387746
6-(cyclopropanecarbonylamino)-4-[4-fluoro-2-[methyl(methylsulfanyl)amino]anilino]-N-methoxypyridine-3-carboxamide
CID 170281274
4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide
CID 167101512
4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide
CID 170281477
4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387672
6-chloro-4-[4-cyclopropyl-2-[ethylsulfonyl(methyl)amino]anilino]-N-ethoxypyridine-3-carboxamide
CID 163387608
4-[4-cyclopropyl-2-[methyl(sulfino)amino]anilino]-5-(ethoxycarbamoyl)-2-[(6-methyl-2-pyridinyl)amino]pyridine
CID 170166824
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide
CID 170285405
6-(cyclopropanecarbonylamino)-N-methoxy-4-[2-[methyl(methylsulfonyl)amino]anilino]pyridine-3-carboxamide
CID 167101479
4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387509
4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide
CID 170281582

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide?
The IUPAC name of 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide (CID 170284981) is 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide.
What is the SMILES notation for 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide?
The canonical SMILES for 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide is CCONC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cc(Cl)c(C2CC2)cc1N(C)SC.
What is the InChIKey of 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide?
The InChIKey is CFZKRPOOWZGVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-4-32-28-23(31)16-12-25-21(27-22(30)14-7-8-14)11-18(16)26-19-10-17(24)15(13-5-6-13)9-20(19)29(2)33-3/h9-14H,4-8H2,1-3H3,(H,28,31)(H2,25,26,27,30).
What are the key properties of 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide?
4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide has a molecular weight of 490.03 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide is sourced from PubChem (CID 170284981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).