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

C101H84F2N16O7 — CID 161235641

IUPAC3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCOc1cc(-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.Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4cc(O)cc(F)c4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C34H28FN5O3.C34H28FN5O2.C33H28N6O2/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;1-20-14-23(12-13-36-20)29-11-7-8-24-17-31(40(34(42)32(24)29)27-9-5-4-6-10-27)21(2)38-33-30(19-37-22(3)39-33)25-15-26(35)18-28(41)16-25;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);4-19,21,41H,1-3H3,(H,37,38,39);4-21H,1-3H3,(H,36,37,38)/t20-;2*21-/m000/s1
InChIKeyUZIHCSMEHZVPIR-SAZFAACXSA-N
MW1671.88 g/mol
LogP20.38
Rot. Bonds20

About 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;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;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 161235641) has the molecular formula C101H84F2N16O7 and a molecular weight of 1671.88 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;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;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;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID161235641
Molecular FormulaC101H84F2N16O7
Molecular Weight1671.88 g/mol
Exact Mass1670.67
IUPAC Name3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCOc1cc(-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.Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4cc(O)cc(F)c4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C34H28FN5O3.C34H28FN5O2.C33H28N6O2/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;1-20-14-23(12-13-36-20)29-11-7-8-24-17-31(40(34(42)32(24)29)27-9-5-4-6-10-27)21(2)38-33-30(19-37-22(3)39-33)25-15-26(35)18-28(41)16-25;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);4-19,21,41H,1-3H3,(H,37,38,39);4-21H,1-3H3,(H,36,37,38)/t20-;2*21-/m000/s1
InChIKeyUZIHCSMEHZVPIR-SAZFAACXSA-N
XLogP20.38
TPSA289.91 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001671.88
LogP ≤ 520.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;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;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one (CID 161235641) is 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;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;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;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;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one is 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.Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4cc(O)cc(F)c4)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;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;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 UZIHCSMEHZVPIR-SAZFAACXSA-N. The full InChI is InChI=1S/C34H28FN5O3.C34H28FN5O2.C33H28N6O2/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;1-20-14-23(12-13-36-20)29-11-7-8-24-17-31(40(34(42)32(24)29)27-9-5-4-6-10-27)21(2)38-33-30(19-37-22(3)39-33)25-15-26(35)18-28(41)16-25;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);4-19,21,41H,1-3H3,(H,37,38,39);4-21H,1-3H3,(H,36,37,38)/t20-;2*21-/m000/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;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;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;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;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 1671.88 g/mol, XLogP of 20.38, 20 rotatable bonds, 5 hydrogen bond donors, and 23 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;3-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;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 161235641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).