6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine

C17H14F5N5O2 — CID 142381219

IUPAC6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(N)nc3c(NCC(F)(F)F)n2)c1F
InChIInChI=1S/C17H14F5N5O2/c1-28-9-4-10(29-2)13(19)11(12(9)18)8-3-7-5-24-16(23)27-14(7)15(26-8)25-6-17(20,21)22/h3-5H,6H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyWDWXHTLJSXVHPI-UHFFFAOYSA-N
MW415.32 g/mol
LogP3.54
Rot. Bonds5

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine

6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 142381219) has the molecular formula C17H14F5N5O2 and a molecular weight of 415.32 g/mol. Its IUPAC name is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID142381219
Molecular FormulaC17H14F5N5O2
Molecular Weight415.32 g/mol
Exact Mass415.11
IUPAC Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(N)nc3c(NCC(F)(F)F)n2)c1F
InChIInChI=1S/C17H14F5N5O2/c1-28-9-4-10(29-2)13(19)11(12(9)18)8-3-7-5-24-16(23)27-14(7)15(26-8)25-6-17(20,21)22/h3-5H,6H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyWDWXHTLJSXVHPI-UHFFFAOYSA-N
XLogP3.54
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane
CID 142381218
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 139395868
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-N-ethylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180014
N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 139385350
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179912
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)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180995
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179900
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179896
6-(2-fluoro-3-methoxyphenyl)-8-N-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 139395999
[2-amino-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-(1-methylpiperidin-4-yl)azanide
CID 142381150

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 142381219) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(F)c(-c2cc3cnc(N)nc3c(NCC(F)(F)F)n2)c1F.
What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is WDWXHTLJSXVHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N5O2/c1-28-9-4-10(29-2)13(19)11(12(9)18)8-3-7-5-24-16(23)27-14(7)15(26-8)25-6-17(20,21)22/h3-5H,6H2,1-2H3,(H,25,26)(H2,23,24,27).
What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 415.32 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 142381219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).