3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one

C22H25ClN6O2S — CID 167216916

IUPAC3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCCS(=O)c1ccccc1Nc1nc(Nc2cc3c(n(C)c2=O)CCN(C)C3)ncc1Cl
InChIInChI=1S/C22H25ClN6O2S/c1-4-32(31)19-8-6-5-7-16(19)25-20-15(23)12-24-22(27-20)26-17-11-14-13-28(2)10-9-18(14)29(3)21(17)30/h5-8,11-12H,4,9-10,13H2,1-3H3,(H2,24,25,26,27)
InChIKeyVCWUKSQPDVHUFN-UHFFFAOYSA-N
MW473.00 g/mol
LogP3.43
Rot. Bonds6

About 3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one

3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one (PubChem CID 167216916) has the molecular formula C22H25ClN6O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is 3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
PubChem CID167216916
Molecular FormulaC22H25ClN6O2S
Molecular Weight473.00 g/mol
Exact Mass472.14
IUPAC Name3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCCS(=O)c1ccccc1Nc1nc(Nc2cc3c(n(C)c2=O)CCN(C)C3)ncc1Cl
InChIInChI=1S/C22H25ClN6O2S/c1-4-32(31)19-8-6-5-7-16(19)25-20-15(23)12-24-22(27-20)26-17-11-14-13-28(2)10-9-18(14)29(3)21(17)30/h5-8,11-12H,4,9-10,13H2,1-3H3,(H2,24,25,26,27)
InChIKeyVCWUKSQPDVHUFN-UHFFFAOYSA-N
XLogP3.43
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
2,5-dichloro-N-(2-ethylsulfinylphenyl)pyrimidin-4-amine
CID 167216908
3-[[5-chloro-4-(2-ethylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 165400686
7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 174055286
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
5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 164608735
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
2-[5-[[5-chloro-4-(2-propan-2-ylsulfinylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]acetic acid
CID 143694683
5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
CID 66830322
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
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-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid
CID 130296059

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The IUPAC name of 3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one (CID 167216916) is 3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The canonical SMILES for 3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one is CCS(=O)c1ccccc1Nc1nc(Nc2cc3c(n(C)c2=O)CCN(C)C3)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The InChIKey is VCWUKSQPDVHUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2S/c1-4-32(31)19-8-6-5-7-16(19)25-20-15(23)12-24-22(27-20)26-17-11-14-13-28(2)10-9-18(14)29(3)21(17)30/h5-8,11-12H,4,9-10,13H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one?
3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one has a molecular weight of 473.00 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-(2-ethylsulfinylanilino)pyrimidin-2-yl]amino]-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one is sourced from PubChem (CID 167216916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).