3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C89H73F3N18O4 — CID 158160484

IUPAC3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(C(F)(F)F)c4)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(OC(C)C)c4)c3c(=O)n2-c2ccccc2)n1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H28N6O2.C29H21F3N6O.C29H24N6O/c1-19(2)39-26-13-23(16-33-18-26)27-12-8-9-22-14-28(20(3)35-30-24(15-32)17-34-21(4)36-30)37(31(38)29(22)27)25-10-6-5-7-11-25;1-17(36-27-21(13-33)15-35-18(2)37-27)25-12-19-7-6-10-24(20-11-22(16-34-14-20)29(30,31)32)26(19)28(39)38(25)23-8-4-3-5-9-23;1-18-13-22(16-31-15-18)24-12-8-9-21-14-26(19(2)33-28-25(30-4)17-32-20(3)34-28)35(29(36)27(21)24)23-10-6-5-7-11-23/h5-14,16-20H,1-4H3,(H,34,35,36);3-12,14-17H,1-2H3,(H,35,36,37);5-17,19H,1-3H3,(H,32,33,34)/t20-;17-;19-/m000/s1
InChIKeyFWFCJQCTKMPDGX-ALEPYSRCSA-N
MW1515.68 g/mol
LogP18.38
Rot. Bonds17

About 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 158160484) has the molecular formula C89H73F3N18O4 and a molecular weight of 1515.68 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID158160484
Molecular FormulaC89H73F3N18O4
Molecular Weight1515.68 g/mol
Exact Mass1514.60
IUPAC Name3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(C(F)(F)F)c4)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(OC(C)C)c4)c3c(=O)n2-c2ccccc2)n1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H28N6O2.C29H21F3N6O.C29H24N6O/c1-19(2)39-26-13-23(16-33-18-26)27-12-8-9-22-14-28(20(3)35-30-24(15-32)17-34-21(4)36-30)37(31(38)29(22)27)25-10-6-5-7-11-25;1-17(36-27-21(13-33)15-35-18(2)37-27)25-12-19-7-6-10-24(20-11-22(16-34-14-20)29(30,31)32)26(19)28(39)38(25)23-8-4-3-5-9-23;1-18-13-22(16-31-15-18)24-12-8-9-21-14-26(19(2)33-28-25(30-4)17-32-20(3)34-28)35(29(36)27(21)24)23-10-6-5-7-11-23/h5-14,16-20H,1-4H3,(H,34,35,36);3-12,14-17H,1-2H3,(H,35,36,37);5-17,19H,1-3H3,(H,32,33,34)/t20-;17-;19-/m000/s1
InChIKeyFWFCJQCTKMPDGX-ALEPYSRCSA-N
XLogP18.38
TPSA279.27 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.68
LogP ≤ 518.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

2,4-diamino-6-[(2S,5S)-2-[5-(5-ethoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168292548
2,4-diamino-6-[(2S,5S)-2-[5-(5-methoxy-3-pyridinyl)-4-oxo-3-pyridin-3-ylquinazolin-2-yl]-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168297441
2-fluoro-N-(2-phenyl-5-(pyridin-2-yloxy)pyridin-3-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118392403
2-fluoro-N-(2-phenyl-5-(pyridin-4-ylmethoxy)pyridin-3-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118393604
[4-[6-Amino-5-[[6-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-yl]methoxy]pyridin-3-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885956
[4-[6-Amino-5-[[6-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-yl]methoxy]pyridin-3-yl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 58886309
2-amino-4-[[(1S)-1-[8-[5-(difluoromethoxy)pyridin-3-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71274106
4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 71274299
2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275959
2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-8-(2-methoxy-4-pyridinyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275967
2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)pyridin-3-yl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276130
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one
CID 71291817

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 158160484) is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(C(F)(F)F)c4)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(OC(C)C)c4)c3c(=O)n2-c2ccccc2)n1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is FWFCJQCTKMPDGX-ALEPYSRCSA-N. The full InChI is InChI=1S/C31H28N6O2.C29H21F3N6O.C29H24N6O/c1-19(2)39-26-13-23(16-33-18-26)27-12-8-9-22-14-28(20(3)35-30-24(15-32)17-34-21(4)36-30)37(31(38)29(22)27)25-10-6-5-7-11-25;1-17(36-27-21(13-33)15-35-18(2)37-27)25-12-19-7-6-10-24(20-11-22(16-34-14-20)29(30,31)32)26(19)28(39)38(25)23-8-4-3-5-9-23;1-18-13-22(16-31-15-18)24-12-8-9-21-14-26(19(2)33-28-25(30-4)17-32-20(3)34-28)35(29(36)27(21)24)23-10-6-5-7-11-23/h5-14,16-20H,1-4H3,(H,34,35,36);3-12,14-17H,1-2H3,(H,35,36,37);5-17,19H,1-3H3,(H,32,33,34)/t20-;17-;19-/m000/s1.
What are the key properties of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 1515.68 g/mol, XLogP of 18.38, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158160484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).