N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine

C22H24F2N4O2S — CID 142381377

IUPACN-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
SMILESCOc1cc(OC)c(C)c(-c2cc3cnc(SC)nc3c(NC3CC(F)(F)C3)n2)c1C
InChIInChI=1S/C22H24F2N4O2S/c1-11-16(29-3)7-17(30-4)12(2)18(11)15-6-13-10-25-21(31-5)28-19(13)20(27-15)26-14-8-22(23,24)9-14/h6-7,10,14H,8-9H2,1-5H3,(H,26,27)
InChIKeyHAQBOEQGBWAXGL-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.26
Rot. Bonds6

About N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine

N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine (PubChem CID 142381377) has the molecular formula C22H24F2N4O2S and a molecular weight of 446.52 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
PubChem CID142381377
Molecular FormulaC22H24F2N4O2S
Molecular Weight446.52 g/mol
Exact Mass446.16
IUPAC NameN-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
SMILESCOc1cc(OC)c(C)c(-c2cc3cnc(SC)nc3c(NC3CC(F)(F)C3)n2)c1C
InChIInChI=1S/C22H24F2N4O2S/c1-11-16(29-3)7-17(30-4)12(2)18(11)15-6-13-10-25-21(31-5)28-19(13)20(27-15)26-14-8-22(23,24)9-14/h6-7,10,14H,8-9H2,1-5H3,(H,26,27)
InChIKeyHAQBOEQGBWAXGL-UHFFFAOYSA-N
XLogP5.26
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 142381470
6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 142381138
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine;ethane
CID 142380890
6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-ethyl-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 135181366
8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 139396194
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)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine
CID 139385526
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135180539
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 146283443
N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide
CID 139395987
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135179885
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 135180928

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
The IUPAC name of N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine (CID 142381377) is N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine is COc1cc(OC)c(C)c(-c2cc3cnc(SC)nc3c(NC3CC(F)(F)C3)n2)c1C.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
The InChIKey is HAQBOEQGBWAXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2S/c1-11-16(29-3)7-17(30-4)12(2)18(11)15-6-13-10-25-21(31-5)28-19(13)20(27-15)26-14-8-22(23,24)9-14/h6-7,10,14H,8-9H2,1-5H3,(H,26,27).
What are the key properties of N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine has a molecular weight of 446.52 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine is sourced from PubChem (CID 142381377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).