3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one

C31H29N7O3 — CID 78060140

IUPAC3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C(=O)N4CCC4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C31H29N7O3/c1-19(35-28-24(18-34-31(32)36-28)29(39)37-14-7-15-37)25-16-21-8-6-11-23(20-12-13-33-26(17-20)41-2)27(21)30(40)38(25)22-9-4-3-5-10-22/h3-6,8-13,16-19H,7,14-15H2,1-2H3,(H3,32,34,35,36)
InChIKeyHTOJZNZEQJTPHX-UHFFFAOYSA-N
MW547.62 g/mol
LogP4.45
Rot. Bonds7

About 3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one

3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 78060140) has the molecular formula C31H29N7O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is 3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID78060140
Molecular FormulaC31H29N7O3
Molecular Weight547.62 g/mol
Exact Mass547.23
IUPAC Name3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C(=O)N4CCC4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C31H29N7O3/c1-19(35-28-24(18-34-31(32)36-28)29(39)37-14-7-15-37)25-16-21-8-6-11-23(20-12-13-33-26(17-20)41-2)27(21)30(40)38(25)22-9-4-3-5-10-22/h3-6,8-13,16-19H,7,14-15H2,1-2H3,(H3,32,34,35,36)
InChIKeyHTOJZNZEQJTPHX-UHFFFAOYSA-N
XLogP4.45
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 118493920
2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543729
2-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 71291808
2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 118493925
2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one
CID 118493471
2-[(1R)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one
CID 118494011
3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 71273813
3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78060326
2-amino-4-[[(1S)-1-(1-oxo-2-phenyl-8-pyridazin-4-ylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71275980
2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 118493648
4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide
CID 71274289

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 78060140) is 3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is COc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C(=O)N4CCC4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is HTOJZNZEQJTPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O3/c1-19(35-28-24(18-34-31(32)36-28)29(39)37-14-7-15-37)25-16-21-8-6-11-23(20-12-13-33-26(17-20)41-2)27(21)30(40)38(25)22-9-4-3-5-10-22/h3-6,8-13,16-19H,7,14-15H2,1-2H3,(H3,32,34,35,36).
What are the key properties of 3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 547.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 78060140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).