6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine

C21H22F2N4O3S — CID 139385526

IUPAC6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(SC)nc3c(NCC3CCCO3)n2)c1F
InChIInChI=1S/C21H22F2N4O3S/c1-28-14-8-15(29-2)18(23)16(17(14)22)13-7-11-9-25-21(31-3)27-19(11)20(26-13)24-10-12-5-4-6-30-12/h7-9,12H,4-6,10H2,1-3H3,(H,24,26)
InChIKeyBGCGCWCNEMLUDX-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.30
Rot. Bonds7

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine

6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine (PubChem CID 139385526) 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)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine
PubChem CID139385526
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(SC)nc3c(NCC3CCCO3)n2)c1F
InChIInChI=1S/C21H22F2N4O3S/c1-28-14-8-15(29-2)18(23)16(17(14)22)13-7-11-9-25-21(31-3)27-19(11)20(26-13)24-10-12-5-4-6-30-12/h7-9,12H,4-6,10H2,1-3H3,(H,24,26)
InChIKeyBGCGCWCNEMLUDX-UHFFFAOYSA-N
XLogP4.30
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 142381138
[8-(cyclopropylmethylamino)-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-yl)azanide
CID 142380933
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-methyl-1-N-(oxolan-2-ylmethyl)-2,6-naphthyridine-1,7-diamine
CID 139395611
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane
CID 142381218
1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
CID 158436797
8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 139396194
N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 142381377
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine;ethane
CID 142380890
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 139395868
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 146283443
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 142381219
6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 139385423

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine?
The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine (CID 139385526) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine.
What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine?
The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine is COc1cc(OC)c(F)c(-c2cc3cnc(SC)nc3c(NCC3CCCO3)n2)c1F.
What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine?
The InChIKey is BGCGCWCNEMLUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-28-14-8-15(29-2)18(23)16(17(14)22)13-7-11-9-25-21(31-3)27-19(11)20(26-13)24-10-12-5-4-6-30-12/h7-9,12H,4-6,10H2,1-3H3,(H,24,26).
What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine?
6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine has a molecular weight of 448.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine is sourced from PubChem (CID 139385526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).