3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one

C34H28FN5O2 — CID 71273681

IUPAC3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4ccc(O)c(F)c4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C34H28FN5O2/c1-20-16-24(14-15-36-20)27-11-7-8-25-18-30(40(34(42)32(25)27)26-9-5-4-6-10-26)21(2)38-33-28(19-37-22(3)39-33)23-12-13-31(41)29(35)17-23/h4-19,21,41H,1-3H3,(H,37,38,39)/t21-/m0/s1
InChIKeyKKMNVUKFJYOQGG-NRFANRHFSA-N
MW557.63 g/mol
LogP7.14
Rot. Bonds6

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

3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 71273681) has the molecular formula C34H28FN5O2 and a molecular weight of 557.63 g/mol. Its IUPAC name is 3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID71273681
Molecular FormulaC34H28FN5O2
Molecular Weight557.63 g/mol
Exact Mass557.22
IUPAC Name3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4ccc(O)c(F)c4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C34H28FN5O2/c1-20-16-24(14-15-36-20)27-11-7-8-25-18-30(40(34(42)32(25)27)26-9-5-4-6-10-26)21(2)38-33-28(19-37-22(3)39-33)23-12-13-31(41)29(35)17-23/h4-19,21,41H,1-3H3,(H,37,38,39)/t21-/m0/s1
InChIKeyKKMNVUKFJYOQGG-NRFANRHFSA-N
XLogP7.14
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 71273681) is 3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one is Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4ccc(O)c(F)c4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is KKMNVUKFJYOQGG-NRFANRHFSA-N. The full InChI is InChI=1S/C34H28FN5O2/c1-20-16-24(14-15-36-20)27-11-7-8-25-18-30(40(34(42)32(25)27)26-9-5-4-6-10-26)21(2)38-33-28(19-37-22(3)39-33)23-12-13-31(41)29(35)17-23/h4-19,21,41H,1-3H3,(H,37,38,39)/t21-/m0/s1.
What are the key properties of 3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 557.63 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[5-(3-fluoro-4-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71273681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).