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

C68H60FN11O5 — CID 158181887

IUPAC3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESC.COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4ccc(F)c(O)c4)n(-c4ccccc4)c(=O)c23)ccn1.COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4ccccn4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C34H28FN5O3.C33H28N6O2.CH4/c1-20(38-33-27(19-37-21(2)39-33)22-12-13-28(35)30(41)17-22)29-16-24-8-7-11-26(23-14-15-36-31(18-23)43-3)32(24)34(42)40(29)25-9-5-4-6-10-25;1-21(37-32-27(20-36-22(2)38-32)28-14-7-8-16-34-28)29-18-24-10-9-13-26(23-15-17-35-30(19-23)41-3)31(24)33(40)39(29)25-11-5-4-6-12-25;/h4-20,41H,1-3H3,(H,37,38,39);4-21H,1-3H3,(H,36,37,38);1H4/t20-;21-;/m00./s1
InChIKeyFYRQQRYSFVDAQH-HHQUOYSZSA-N
MW1130.30 g/mol
LogP13.88
Rot. Bonds14

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

3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 158181887) has the molecular formula C68H60FN11O5 and a molecular weight of 1130.30 g/mol. Its IUPAC name is 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID158181887
Molecular FormulaC68H60FN11O5
Molecular Weight1130.30 g/mol
Exact Mass1129.48
IUPAC Name3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESC.COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4ccc(F)c(O)c4)n(-c4ccccc4)c(=O)c23)ccn1.COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4ccccn4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C34H28FN5O3.C33H28N6O2.CH4/c1-20(38-33-27(19-37-21(2)39-33)22-12-13-28(35)30(41)17-22)29-16-24-8-7-11-26(23-14-15-36-31(18-23)43-3)32(24)34(42)40(29)25-9-5-4-6-10-25;1-21(37-32-27(20-36-22(2)38-32)28-14-7-8-16-34-28)29-18-24-10-9-13-26(23-15-17-35-30(19-23)41-3)31(24)33(40)39(29)25-11-5-4-6-12-25;/h4-20,41H,1-3H3,(H,37,38,39);4-21H,1-3H3,(H,36,37,38);1H4/t20-;21-;/m00./s1
InChIKeyFYRQQRYSFVDAQH-HHQUOYSZSA-N
XLogP13.88
TPSA196.98 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.30
LogP ≤ 513.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one (CID 158181887) is 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one is C.COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4ccc(F)c(O)c4)n(-c4ccccc4)c(=O)c23)ccn1.COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4ccccn4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is FYRQQRYSFVDAQH-HHQUOYSZSA-N. The full InChI is InChI=1S/C34H28FN5O3.C33H28N6O2.CH4/c1-20(38-33-27(19-37-21(2)39-33)22-12-13-28(35)30(41)17-22)29-16-24-8-7-11-26(23-14-15-36-31(18-23)43-3)32(24)34(42)40(29)25-9-5-4-6-10-25;1-21(37-32-27(20-36-22(2)38-32)28-14-7-8-16-34-28)29-18-24-10-9-13-26(23-15-17-35-30(19-23)41-3)31(24)33(40)39(29)25-11-5-4-6-12-25;/h4-20,41H,1-3H3,(H,37,38,39);4-21H,1-3H3,(H,36,37,38);1H4/t20-;21-;/m00./s1.
What are the key properties of 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 1130.30 g/mol, XLogP of 13.88, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 158181887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).