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

C33H27FN6O3 — CID 78047118

IUPAC3-[1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4-c4cc(O)cc(F)c4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C33H27FN6O3/c1-19(38-31-27(18-37-33(35)39-31)22-13-23(34)17-25(41)14-22)28-15-21-7-6-10-26(20-11-12-36-29(16-20)43-2)30(21)32(42)40(28)24-8-4-3-5-9-24/h3-19,41H,1-2H3,(H3,35,37,38,39)
InChIKeyZYEUQRPIZAGLIP-UHFFFAOYSA-N
MW574.62 g/mol
LogP6.12
Rot. Bonds7

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

3-[1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 78047118) has the molecular formula C33H27FN6O3 and a molecular weight of 574.62 g/mol. Its IUPAC name is 3-[1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID78047118
Molecular FormulaC33H27FN6O3
Molecular Weight574.62 g/mol
Exact Mass574.21
IUPAC Name3-[1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4-c4cc(O)cc(F)c4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C33H27FN6O3/c1-19(38-31-27(18-37-33(35)39-31)22-13-23(34)17-25(41)14-22)28-15-21-7-6-10-26(20-11-12-36-29(16-20)43-2)30(21)32(42)40(28)24-8-4-3-5-9-24/h3-19,41H,1-2H3,(H3,35,37,38,39)
InChIKeyZYEUQRPIZAGLIP-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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 78047118) is 3-[1-[[2-amino-5-(3-fluoro-5-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-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is COc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4-c4cc(O)cc(F)c4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 3-[1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is ZYEUQRPIZAGLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN6O3/c1-19(38-31-27(18-37-33(35)39-31)22-13-23(34)17-25(41)14-22)28-15-21-7-6-10-26(20-11-12-36-29(16-20)43-2)30(21)32(42)40(28)24-8-4-3-5-9-24/h3-19,41H,1-2H3,(H3,35,37,38,39).
What are the key properties of 3-[1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
3-[1-[[2-amino-5-(3-fluoro-5-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-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 78047118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).