2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one

C26H19F4N5O2 — CID 78043079

IUPAC2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one
SMILESCOc1nc(NC(C)c2cc3cccc(C(F)(F)F)c3c(=O)n2-c2cccc(F)c2)c2ncccc2n1
InChIInChI=1S/C26H19F4N5O2/c1-14(32-23-22-19(10-5-11-31-22)33-25(34-23)37-2)20-12-15-6-3-9-18(26(28,29)30)21(15)24(36)35(20)17-8-4-7-16(27)13-17/h3-14H,1-2H3,(H,32,33,34)
InChIKeyFVAGQEJSMSDSJS-UHFFFAOYSA-N
MW509.46 g/mol
LogP5.67
Rot. Bonds5

About 2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one

2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one (PubChem CID 78043079) has the molecular formula C26H19F4N5O2 and a molecular weight of 509.46 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one
PubChem CID78043079
Molecular FormulaC26H19F4N5O2
Molecular Weight509.46 g/mol
Exact Mass509.15
IUPAC Name2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one
SMILESCOc1nc(NC(C)c2cc3cccc(C(F)(F)F)c3c(=O)n2-c2cccc(F)c2)c2ncccc2n1
InChIInChI=1S/C26H19F4N5O2/c1-14(32-23-22-19(10-5-11-31-22)33-25(34-23)37-2)20-12-15-6-3-9-18(26(28,29)30)21(15)24(36)35(20)17-8-4-7-16(27)13-17/h3-14H,1-2H3,(H,32,33,34)
InChIKeyFVAGQEJSMSDSJS-UHFFFAOYSA-N
XLogP5.67
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one
CID 78043116
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043045
3-[(1S)-1-[(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
CID 71483967
3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one
CID 71242391
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
CID 78043105
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 78043144
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one
CID 71232823
3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
CID 123570029
8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 158212960
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one
CID 71232721
8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 71232799
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one
CID 118344671

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one (CID 78043079) is 2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one is COc1nc(NC(C)c2cc3cccc(C(F)(F)F)c3c(=O)n2-c2cccc(F)c2)c2ncccc2n1.
What is the InChIKey of 2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is FVAGQEJSMSDSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N5O2/c1-14(32-23-22-19(10-5-11-31-22)33-25(34-23)37-2)20-12-15-6-3-9-18(26(28,29)30)21(15)24(36)35(20)17-8-4-7-16(27)13-17/h3-14H,1-2H3,(H,32,33,34).
What are the key properties of 2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 509.46 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 78043079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).