3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate

C21H22ClFN4O3 — CID 153392191

IUPAC3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate
SMILESCOC=O.Cc1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1N(C)C
InChIInChI=1S/C19H18ClFN4O.C2H4O2/c1-11-10-22-7-6-16(11)23-17-9-14(19(26)24-18(17)25(2)3)13-8-12(20)4-5-15(13)21;1-4-2-3/h4-10H,1-3H3,(H,22,23)(H,24,26);2H,1H3
InChIKeyVELKUYQWSVLCNV-UHFFFAOYSA-N
MW432.88 g/mol
LogP4.14
Rot. Bonds5

About 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate

3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate (PubChem CID 153392191) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate
PubChem CID153392191
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC Name3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate
SMILESCOC=O.Cc1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1N(C)C
InChIInChI=1S/C19H18ClFN4O.C2H4O2/c1-11-10-22-7-6-16(11)23-17-9-14(19(26)24-18(17)25(2)3)13-8-12(20)4-5-15(13)21;1-4-2-3/h4-10H,1-3H3,(H,22,23)(H,24,26);2H,1H3
InChIKeyVELKUYQWSVLCNV-UHFFFAOYSA-N
XLogP4.14
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane
CID 159818540
methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate
CID 146296322
6-(dimethylamino)-3-(2-fluoro-5-methylphenyl)-5-[[3-(morpholine-4-carbonyl)-4-pyridinyl]amino]-1H-pyridin-2-one
CID 153392132
lithium;(2S)-2-aminopropan-1-ol;4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide;4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methane;sulfane
CID 157394538
5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-6-(oxetan-3-yl)-1H-pyridin-2-one
CID 153392314
3-(5-chloro-2-fluorophenyl)-5-[(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]-6-propan-2-yl-1H-pyridin-2-one
CID 146299086
4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
CID 146299048
3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one
CID 146299041
methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate
CID 146296346
4-[[5-(2,4-difluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
CID 146299109
3-(5-chloro-2-fluorophenyl)-6-ethyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one
CID 146299044
2-(5-chloro-2-fluorophenyl)-5-methyl-N-(3-methyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 21104316

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate (CID 153392191) is 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate is COC=O.Cc1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1N(C)C.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate?
The InChIKey is VELKUYQWSVLCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O.C2H4O2/c1-11-10-22-7-6-16(11)23-17-9-14(19(26)24-18(17)25(2)3)13-8-12(20)4-5-15(13)21;1-4-2-3/h4-10H,1-3H3,(H,22,23)(H,24,26);2H,1H3.
What are the key properties of 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate?
3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate has a molecular weight of 432.88 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(3-methyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl formate is sourced from PubChem (CID 153392191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).