3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one

C32H27N7O — CID 71273813

IUPAC3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4-c4cccnc4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C32H27N7O/c1-20-16-22(13-15-35-20)26-12-6-8-23-17-28(39(31(40)29(23)26)25-10-4-3-5-11-25)21(2)37-30-27(19-36-32(33)38-30)24-9-7-14-34-18-24/h3-19,21H,1-2H3,(H3,33,36,37,38)/t21-/m0/s1
InChIKeyYCZFIFMPJZZFCF-NRFANRHFSA-N
MW525.62 g/mol
LogP5.97
Rot. Bonds6

About 3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one

3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 71273813) has the molecular formula C32H27N7O and a molecular weight of 525.62 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID71273813
Molecular FormulaC32H27N7O
Molecular Weight525.62 g/mol
Exact Mass525.23
IUPAC Name3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4-c4cccnc4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C32H27N7O/c1-20-16-22(13-15-35-20)26-12-6-8-23-17-28(39(31(40)29(23)26)25-10-4-3-5-11-25)21(2)37-30-27(19-36-32(33)38-30)24-9-7-14-34-18-24/h3-19,21H,1-2H3,(H3,33,36,37,38)/t21-/m0/s1
InChIKeyYCZFIFMPJZZFCF-NRFANRHFSA-N
XLogP5.97
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78060360
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066
2-amino-4-[[(1S)-1-(1-oxo-2-phenyl-8-pyridazin-4-ylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71275980
2-amino-4-[[(1S)-1-[8-(3-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275968
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-ethyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 159196252
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 123920820
N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide
CID 71274048
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615541
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde
CID 123656456
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-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
CID 140786753

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 71273813) is 3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one is Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4-c4cccnc4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is YCZFIFMPJZZFCF-NRFANRHFSA-N. The full InChI is InChI=1S/C32H27N7O/c1-20-16-22(13-15-35-20)26-12-6-8-23-17-28(39(31(40)29(23)26)25-10-4-3-5-11-25)21(2)37-30-27(19-36-32(33)38-30)24-9-7-14-34-18-24/h3-19,21H,1-2H3,(H3,33,36,37,38)/t21-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 525.62 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71273813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).