6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine

C21H22F2N4O3S — CID 135180928

IUPAC6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(SC)nc3c(N3CC(C)(OC)C3)n2)c1F
InChIInChI=1S/C21H22F2N4O3S/c1-21(30-4)9-27(10-21)19-18-11(8-24-20(26-18)31-5)6-12(25-19)15-16(22)13(28-2)7-14(29-3)17(15)23/h6-8H,9-10H2,1-5H3
InChIKeyHJGKPFVTOAPUJE-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.93
Rot. Bonds6

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine

6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine (PubChem CID 135180928) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
PubChem CID135180928
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(SC)nc3c(N3CC(C)(OC)C3)n2)c1F
InChIInChI=1S/C21H22F2N4O3S/c1-21(30-4)9-27(10-21)19-18-11(8-24-20(26-18)31-5)6-12(25-19)15-16(22)13(28-2)7-14(29-3)17(15)23/h6-8H,9-10H2,1-5H3
InChIKeyHJGKPFVTOAPUJE-UHFFFAOYSA-N
XLogP3.93
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 135180933
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-pyridin-3-ylpyrido[3,4-d]pyrimidine
CID 146283441
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-N-[(3S)-piperidin-3-yl]pyrido[3,4-d]pyrimidin-2-amine
CID 175932298
8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 139385562
6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 142381138
1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine
CID 139385249
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 146283443
8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine
CID 135181438
3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(3,3-dimethylpyrrolidin-1-yl)-7-methyl-2,6-naphthyridine
CID 139395827
6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine
CID 139385526
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135179885
1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 139395900

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine (CID 135180928) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine is COc1cc(OC)c(F)c(-c2cc3cnc(SC)nc3c(N3CC(C)(OC)C3)n2)c1F.
What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The InChIKey is HJGKPFVTOAPUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-21(30-4)9-27(10-21)19-18-11(8-24-20(26-18)31-5)6-12(25-19)15-16(22)13(28-2)7-14(29-3)17(15)23/h6-8H,9-10H2,1-5H3.
What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine has a molecular weight of 448.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 135180928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).