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

C33H27FN6O3 — CID 78060355

IUPAC3-[1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4-c4ccc(F)c(O)c4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C33H27FN6O3/c1-19(38-31-25(18-37-33(35)39-31)20-11-12-26(34)28(41)16-20)27-15-22-7-6-10-24(21-13-14-36-29(17-21)43-2)30(22)32(42)40(27)23-8-4-3-5-9-23/h3-19,41H,1-2H3,(H3,35,37,38,39)
InChIKeyZTWMLJWPIPSQMV-UHFFFAOYSA-N
MW574.62 g/mol
LogP6.12
Rot. Bonds7

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

3-[1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 78060355) has the molecular formula C33H27FN6O3 and a molecular weight of 574.62 g/mol. Its IUPAC name is 3-[1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID78060355
Molecular FormulaC33H27FN6O3
Molecular Weight574.62 g/mol
Exact Mass574.21
IUPAC Name3-[1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4-c4ccc(F)c(O)c4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C33H27FN6O3/c1-19(38-31-25(18-37-33(35)39-31)20-11-12-26(34)28(41)16-20)27-15-22-7-6-10-24(21-13-14-36-29(17-21)43-2)30(22)32(42)40(27)23-8-4-3-5-9-23/h3-19,41H,1-2H3,(H3,35,37,38,39)
InChIKeyZTWMLJWPIPSQMV-UHFFFAOYSA-N
XLogP6.12
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

2,4-Bisanilinopyrimidine, 42
CID 44224097
2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide
CID 145351735
1-[[(1R)-1-[4-fluoro-3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]isoquinoline-5-carboxamide
CID 68078668
Mcl-1 inhibitor 17
CID 9550319
N-[4-(4-Isoquinolin-1-yl-piperazin-1-yl)-butyl]-3-methoxy-benzamide
CID 11133533
6-(4-Methoxy-2,6-dimethyl-phenyl)-8-methyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390861
2-fluoro-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134796960
4-fluoro-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134799604
N-[1-[4-(4-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methoxybenzamide
CID 145961292
N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-3-methylbenzamide
CID 145962501
[(3S)-3-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 145968534
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]naphthalene-1-carboxamide
CID 164618021

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 78060355) is 3-[1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)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-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is COc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4-c4ccc(F)c(O)c4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 3-[1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is ZTWMLJWPIPSQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN6O3/c1-19(38-31-25(18-37-33(35)39-31)20-11-12-26(34)28(41)16-20)27-15-22-7-6-10-24(21-13-14-36-29(17-21)43-2)30(22)32(42)40(27)23-8-4-3-5-9-23/h3-19,41H,1-2H3,(H3,35,37,38,39).
What are the key properties of 3-[1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
3-[1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 574.62 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 78060355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).