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

C31H27F2N7O3 — CID 78060324

IUPAC3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C(=O)N4CC(F)(F)C4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C31H27F2N7O3/c1-18(37-27-23(15-36-30(34)38-27)28(41)39-16-31(32,33)17-39)24-13-20-7-6-10-22(19-11-12-35-25(14-19)43-2)26(20)29(42)40(24)21-8-4-3-5-9-21/h3-15,18H,16-17H2,1-2H3,(H3,34,36,37,38)
InChIKeyLNPYUXARFCZBKN-UHFFFAOYSA-N
MW583.60 g/mol
LogP4.70
Rot. Bonds7

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

3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 78060324) has the molecular formula C31H27F2N7O3 and a molecular weight of 583.60 g/mol. Its IUPAC name is 3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID78060324
Molecular FormulaC31H27F2N7O3
Molecular Weight583.60 g/mol
Exact Mass583.21
IUPAC Name3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C(=O)N4CC(F)(F)C4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C31H27F2N7O3/c1-18(37-27-23(15-36-30(34)38-27)28(41)39-16-31(32,33)17-39)24-13-20-7-6-10-22(19-11-12-35-25(14-19)43-2)26(20)29(42)40(24)21-8-4-3-5-9-21/h3-15,18H,16-17H2,1-2H3,(H3,34,36,37,38)
InChIKeyLNPYUXARFCZBKN-UHFFFAOYSA-N
XLogP4.70
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.60
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

Sonidegib
CID 24775005
Nbi-74330
CID 45784923
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 11974955
2-methoxy-5-[4-[[(3S)-1-(pyridine-3-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
CID 155533050
rac-NBI-74330
CID 10167713
N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
CID 20786071
Sonidegib;LDE225; NVP-LDE 225
CID 53396339
N-[2-[6-fluoro-2-(2-methoxypyrimidin-5-yl)-3-methylphenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 71456413
[3-[6-[6-Methoxy-5-(trifluoromethyl)pyridin-3-yl]quinazolin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 89517065
6-(4-methylpiperazin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198923
3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-8-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
CID 137631844

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-amino-5-(3,3-difluoroazetidine-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-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 78060324) is 3-[1-[[2-amino-5-(3,3-difluoroazetidine-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-(3,3-difluoroazetidine-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-(3,3-difluoroazetidine-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)N4CC(F)(F)C4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is LNPYUXARFCZBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N7O3/c1-18(37-27-23(15-36-30(34)38-27)28(41)39-16-31(32,33)17-39)24-13-20-7-6-10-22(19-11-12-35-25(14-19)43-2)26(20)29(42)40(24)21-8-4-3-5-9-21/h3-15,18H,16-17H2,1-2H3,(H3,34,36,37,38).
What are the key properties of 3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 583.60 g/mol, XLogP of 4.70, 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-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 78060324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).