3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one

C34H26N6O — CID 71242391

IUPAC3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one
SMILESCc1nc(N[C@@H](C)c2cc3cccc(-c4cnc5ccccc5c4)c3c(=O)n2-c2ccccc2)c2ncccc2n1
InChIInChI=1S/C34H26N6O/c1-21(37-33-32-29(16-9-17-35-32)38-22(2)39-33)30-19-24-11-8-14-27(25-18-23-10-6-7-15-28(23)36-20-25)31(24)34(41)40(30)26-12-4-3-5-13-26/h3-21H,1-2H3,(H,37,38,39)/t21-/m0/s1
InChIKeySBJGJDBWKQPPJB-NRFANRHFSA-N
MW534.62 g/mol
LogP7.03
Rot. Bonds5

About 3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one

3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one (PubChem CID 71242391) has the molecular formula C34H26N6O and a molecular weight of 534.62 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one
PubChem CID71242391
Molecular FormulaC34H26N6O
Molecular Weight534.62 g/mol
Exact Mass534.22
IUPAC Name3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one
SMILESCc1nc(N[C@@H](C)c2cc3cccc(-c4cnc5ccccc5c4)c3c(=O)n2-c2ccccc2)c2ncccc2n1
InChIInChI=1S/C34H26N6O/c1-21(37-33-32-29(16-9-17-35-32)38-22(2)39-33)30-19-24-11-8-14-27(25-18-23-10-6-7-15-28(23)36-20-25)31(24)34(41)40(30)26-12-4-3-5-13-26/h3-21H,1-2H3,(H,37,38,39)/t21-/m0/s1
InChIKeySBJGJDBWKQPPJB-NRFANRHFSA-N
XLogP7.03
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one
CID 71242394
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
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
8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241477
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one
CID 162206066
8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one
CID 152976896
8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one
CID 159200964
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one
CID 158232041
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one (CID 71242391) is 3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one is Cc1nc(N[C@@H](C)c2cc3cccc(-c4cnc5ccccc5c4)c3c(=O)n2-c2ccccc2)c2ncccc2n1.
What is the InChIKey of 3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one?
The InChIKey is SBJGJDBWKQPPJB-NRFANRHFSA-N. The full InChI is InChI=1S/C34H26N6O/c1-21(37-33-32-29(16-9-17-35-32)38-22(2)39-33)30-19-24-11-8-14-27(25-18-23-10-6-7-15-28(23)36-20-25)31(24)34(41)40(30)26-12-4-3-5-13-26/h3-21H,1-2H3,(H,37,38,39)/t21-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one?
3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one has a molecular weight of 534.62 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one is sourced from PubChem (CID 71242391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).