3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one

C21H23ClN6OS — CID 165400686

IUPAC3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
SMILESCCSc1ccccc1Nc1nc(Nc2cc3c([nH]c2=O)CCN(C)C3)ncc1Cl
InChIInChI=1S/C21H23ClN6OS/c1-3-30-18-7-5-4-6-16(18)24-19-14(22)11-23-21(27-19)26-17-10-13-12-28(2)9-8-15(13)25-20(17)29/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,25,29)(H2,23,24,26,27)
InChIKeyUFNYIUHFLGCTOP-UHFFFAOYSA-N
MW442.98 g/mol
LogP4.41
Rot. Bonds6

About 3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one

3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one (PubChem CID 165400686) has the molecular formula C21H23ClN6OS and a molecular weight of 442.98 g/mol. Its IUPAC name is 3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
PubChem CID165400686
Molecular FormulaC21H23ClN6OS
Molecular Weight442.98 g/mol
Exact Mass442.13
IUPAC Name3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
SMILESCCSc1ccccc1Nc1nc(Nc2cc3c([nH]c2=O)CCN(C)C3)ncc1Cl
InChIInChI=1S/C21H23ClN6OS/c1-3-30-18-7-5-4-6-16(18)24-19-14(22)11-23-21(27-19)26-17-10-13-12-28(2)9-8-15(13)25-20(17)29/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,25,29)(H2,23,24,26,27)
InChIKeyUFNYIUHFLGCTOP-UHFFFAOYSA-N
XLogP4.41
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 167216724
3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 167216916
7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 174055286
5-chloro-4-N-[2-(dimethylaminosulfanyl)phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 155582828
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
6-methyl-3-[[8-[(2R)-2-methylmorpholin-2-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 170430895
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-dimethylphosphanyloxy-4-methylsulfinylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 170078731
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
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one?
The IUPAC name of 3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one (CID 165400686) is 3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one?
The canonical SMILES for 3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one is CCSc1ccccc1Nc1nc(Nc2cc3c([nH]c2=O)CCN(C)C3)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one?
The InChIKey is UFNYIUHFLGCTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6OS/c1-3-30-18-7-5-4-6-16(18)24-19-14(22)11-23-21(27-19)26-17-10-13-12-28(2)9-8-15(13)25-20(17)29/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,25,29)(H2,23,24,26,27).
What are the key properties of 3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one?
3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one has a molecular weight of 442.98 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 165400686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).