8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

C25H18F3N5O2 — CID 139552088

IUPAC8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCOc1ccc(-c2c(=O)n(-c3ccc4ncccc4c3)cc3cnc(NCC(F)(F)F)nc23)cc1
InChIInChI=1S/C25H18F3N5O2/c1-35-19-7-4-15(5-8-19)21-22-17(12-30-24(32-22)31-14-25(26,27)28)13-33(23(21)34)18-6-9-20-16(11-18)3-2-10-29-20/h2-13H,14H2,1H3,(H,31,32)
InChIKeyNXKJQJUFUXOCNH-UHFFFAOYSA-N
MW477.45 g/mol
LogP4.98
Rot. Bonds5

About 8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 139552088) has the molecular formula C25H18F3N5O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
PubChem CID139552088
Molecular FormulaC25H18F3N5O2
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Name8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCOc1ccc(-c2c(=O)n(-c3ccc4ncccc4c3)cc3cnc(NCC(F)(F)F)nc23)cc1
InChIInChI=1S/C25H18F3N5O2/c1-35-19-7-4-15(5-8-19)21-22-17(12-30-24(32-22)31-14-25(26,27)28)13-33(23(21)34)18-6-9-20-16(11-18)3-2-10-29-20/h2-13H,14H2,1H3,(H,31,32)
InChIKeyNXKJQJUFUXOCNH-UHFFFAOYSA-N
XLogP4.98
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
CID 139552393
2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-ylpyrido[4,3-d]pyrimidin-7-one
CID 155674856
8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
CID 155674820
8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
CID 155674881
8-(4-chlorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
CID 155674849
6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one
CID 139552360
6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one
CID 139552354
8-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347843
6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347664
6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
CID 155732379
8-(4-chlorophenyl)-6-(3-methyl-1,2-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-1,6-naphthyridin-7-one
CID 139552452
6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 155732367

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (CID 139552088) is 8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is COc1ccc(-c2c(=O)n(-c3ccc4ncccc4c3)cc3cnc(NCC(F)(F)F)nc23)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is NXKJQJUFUXOCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2/c1-35-19-7-4-15(5-8-19)21-22-17(12-30-24(32-22)31-14-25(26,27)28)13-33(23(21)34)18-6-9-20-16(11-18)3-2-10-29-20/h2-13H,14H2,1H3,(H,31,32).
What are the key properties of 8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 477.45 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139552088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).