2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid

C22H23ClN6O3S — CID 167216728

IUPAC2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid
SMILESCN1CCc2c(cc(Nc3ncc(Cl)c(Nc4ccccc4SCC(=O)O)n3)c(=O)n2C)C1
InChIInChI=1S/C22H23ClN6O3S/c1-28-8-7-17-13(11-28)9-16(21(32)29(17)2)26-22-24-10-14(23)20(27-22)25-15-5-3-4-6-18(15)33-12-19(30)31/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,30,31)(H2,24,25,26,27)
InChIKeyKLHBDKWKILOJMO-UHFFFAOYSA-N
MW486.99 g/mol
LogP3.48
Rot. Bonds7

About 2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid

2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid (PubChem CID 167216728) has the molecular formula C22H23ClN6O3S and a molecular weight of 486.99 g/mol. Its IUPAC name is 2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid
PubChem CID167216728
Molecular FormulaC22H23ClN6O3S
Molecular Weight486.99 g/mol
Exact Mass486.12
IUPAC Name2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid
SMILESCN1CCc2c(cc(Nc3ncc(Cl)c(Nc4ccccc4SCC(=O)O)n3)c(=O)n2C)C1
InChIInChI=1S/C22H23ClN6O3S/c1-28-8-7-17-13(11-28)9-16(21(32)29(17)2)26-22-24-10-14(23)20(27-22)25-15-5-3-4-6-18(15)33-12-19(30)31/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,30,31)(H2,24,25,26,27)
InChIKeyKLHBDKWKILOJMO-UHFFFAOYSA-N
XLogP3.48
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid with MolForge

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Related Compounds

3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 167216916
3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 165400686
3-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 165400699
7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 174055286
2-[[5-chloro-2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
CID 167216952
5-chloro-4-N-[2-(dimethylaminosulfanyl)phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 155582828
3-[[8-(3-azabicyclo[3.1.0]hexan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 167049791
2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid
CID 155462311
5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine
CID 143003171
5-chloro-4-N-(2-dimethylphosphoryl-5-fluorophenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 174055211
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 170078612

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid (CID 167216728) is 2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid is CN1CCc2c(cc(Nc3ncc(Cl)c(Nc4ccccc4SCC(=O)O)n3)c(=O)n2C)C1.
What is the InChIKey of 2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid?
The InChIKey is KLHBDKWKILOJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3S/c1-28-8-7-17-13(11-28)9-16(21(32)29(17)2)26-22-24-10-14(23)20(27-22)25-15-5-3-4-6-18(15)33-12-19(30)31/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,30,31)(H2,24,25,26,27).
What are the key properties of 2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid?
2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid has a molecular weight of 486.99 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid is sourced from PubChem (CID 167216728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).