4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide

C23H21ClN8O3 — CID 163387560

IUPAC4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(Nc2ncccn2)cc1Nc1cccc(-c2ncc(Cl)cn2)c1OC
InChIInChI=1S/C23H21ClN8O3/c1-3-35-32-22(33)16-13-27-19(31-23-25-8-5-9-26-23)10-18(16)30-17-7-4-6-15(20(17)34-2)21-28-11-14(24)12-29-21/h4-13H,3H2,1-2H3,(H,32,33)(H2,25,26,27,30,31)
InChIKeyQNOAIRLTQSEKOB-UHFFFAOYSA-N
MW492.93 g/mol
LogP4.16
Rot. Bonds9

About 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide

4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide (PubChem CID 163387560) has the molecular formula C23H21ClN8O3 and a molecular weight of 492.93 g/mol. Its IUPAC name is 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide
PubChem CID163387560
Molecular FormulaC23H21ClN8O3
Molecular Weight492.93 g/mol
Exact Mass492.14
IUPAC Name4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(Nc2ncccn2)cc1Nc1cccc(-c2ncc(Cl)cn2)c1OC
InChIInChI=1S/C23H21ClN8O3/c1-3-35-32-22(33)16-13-27-19(31-23-25-8-5-9-26-23)10-18(16)30-17-7-4-6-15(20(17)34-2)21-28-11-14(24)12-29-21/h4-13H,3H2,1-2H3,(H,32,33)(H2,25,26,27,30,31)
InChIKeyQNOAIRLTQSEKOB-UHFFFAOYSA-N
XLogP4.16
TPSA136.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide
CID 175304155
4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide
CID 170281954
6-chloro-N-ethoxy-4-[3-(5-fluoro-2-pyridinyl)-2-methoxyanilino]pyridine-3-carboxamide
CID 163387350
N-[5-(ethylaminocarbamoyl)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-2-pyridinyl]cyclopropanecarboxamide
CID 171532642
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
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 163387500
6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carbohydrazide
CID 134439018
1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one
CID 170207359
4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide
CID 163387368
6-(hexanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide
CID 170739317
1-[6-[(5-ethoxy-1-methylpyrazol-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 170209132
4-[2-(cyclopropylsulfinylamino)anilino]-N-ethoxy-6-[(6-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide
CID 170281451

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide (CID 163387560) is 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide is CCONC(=O)c1cnc(Nc2ncccn2)cc1Nc1cccc(-c2ncc(Cl)cn2)c1OC.
What is the InChIKey of 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide?
The InChIKey is QNOAIRLTQSEKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O3/c1-3-35-32-22(33)16-13-27-19(31-23-25-8-5-9-26-23)10-18(16)30-17-7-4-6-15(20(17)34-2)21-28-11-14(24)12-29-21/h4-13H,3H2,1-2H3,(H,32,33)(H2,25,26,27,30,31).
What are the key properties of 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide?
4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide has a molecular weight of 492.93 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 163387560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).