N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one

C91H81F3N18O8 — CID 161287630

IUPACN-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one
SMILESCCNC(=O)c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)NCCO)n(-c4ccccc4)c(=O)c23)ccn1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/2C31H30N6O3.C29H21F3N6O2/c1-19-16-22(12-13-32-19)25-11-7-8-23-17-27(37(31(40)28(23)25)24-9-5-4-6-10-24)20(2)35-29-26(18-34-21(3)36-29)30(39)33-14-15-38;1-5-32-30(38)25-18-34-20(3)36-29(25)35-19(2)26-16-22-10-9-13-24(21-14-15-33-27(17-21)40-4)28(22)31(39)37(26)23-11-7-6-8-12-23;1-17(36-27-24(33-3)16-35-18(2)37-27)25-13-19-8-7-11-23(20-12-22(15-34-14-20)40-29(30,31)32)26(19)28(39)38(25)21-9-5-4-6-10-21/h4-13,16-18,20,38H,14-15H2,1-3H3,(H,33,39)(H,34,35,36);6-19H,5H2,1-4H3,(H,32,38)(H,34,35,36);4-17H,1-2H3,(H,35,36,37)/t20-;19-;17-/m000/s1
InChIKeyVFXSOYSMRDUAHW-IPMBJGBTSA-N
MW1611.76 g/mol
LogP16.21
Rot. Bonds22

About N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one

N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one (PubChem CID 161287630) has the molecular formula C91H81F3N18O8 and a molecular weight of 1611.76 g/mol. Its IUPAC name is N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one.

Molecular Properties

Compound NameN-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one
PubChem CID161287630
Molecular FormulaC91H81F3N18O8
Molecular Weight1611.76 g/mol
Exact Mass1610.64
IUPAC NameN-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one
SMILESCCNC(=O)c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)NCCO)n(-c4ccccc4)c(=O)c23)ccn1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/2C31H30N6O3.C29H21F3N6O2/c1-19-16-22(12-13-32-19)25-11-7-8-23-17-27(37(31(40)28(23)25)24-9-5-4-6-10-24)20(2)35-29-26(18-34-21(3)36-29)30(39)33-14-15-38;1-5-32-30(38)25-18-34-20(3)36-29(25)35-19(2)26-16-22-10-9-13-24(21-14-15-33-27(17-21)40-4)28(22)31(39)37(26)23-11-7-6-8-12-23;1-17(36-27-24(33-3)16-35-18(2)37-27)25-13-19-8-7-11-23(20-12-22(15-34-14-20)40-29(30,31)32)26(19)28(39)38(25)21-9-5-4-6-10-21/h4-13,16-18,20,38H,14-15H2,1-3H3,(H,33,39)(H,34,35,36);6-19H,5H2,1-4H3,(H,32,38)(H,34,35,36);4-17H,1-2H3,(H,35,36,37)/t20-;19-;17-/m000/s1
InChIKeyVFXSOYSMRDUAHW-IPMBJGBTSA-N
XLogP16.21
TPSA319.35 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001611.76
LogP ≤ 516.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

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]-(3,5-dimethylpiperazin-1-yl)methanone
CID 58886309
Ethyl 6-ethoxy-7-methyl-4-(4-phenylmethoxyanilino)-1,8-naphthyridine-3-carboxylate;ethyl 6-ethoxy-7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate
CID 67873187
3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 71273647
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-[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
2-Amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047048
2-Amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047209

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?
The IUPAC name of N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one (CID 161287630) is N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one.
What is the SMILES notation for N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?
The canonical SMILES for N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one is CCNC(=O)c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)NCCO)n(-c4ccccc4)c(=O)c23)ccn1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?
The InChIKey is VFXSOYSMRDUAHW-IPMBJGBTSA-N. The full InChI is InChI=1S/2C31H30N6O3.C29H21F3N6O2/c1-19-16-22(12-13-32-19)25-11-7-8-23-17-27(37(31(40)28(23)25)24-9-5-4-6-10-24)20(2)35-29-26(18-34-21(3)36-29)30(39)33-14-15-38;1-5-32-30(38)25-18-34-20(3)36-29(25)35-19(2)26-16-22-10-9-13-24(21-14-15-33-27(17-21)40-4)28(22)31(39)37(26)23-11-7-6-8-12-23;1-17(36-27-24(33-3)16-35-18(2)37-27)25-13-19-8-7-11-23(20-12-22(15-34-14-20)40-29(30,31)32)26(19)28(39)38(25)21-9-5-4-6-10-21/h4-13,16-18,20,38H,14-15H2,1-3H3,(H,33,39)(H,34,35,36);6-19H,5H2,1-4H3,(H,32,38)(H,34,35,36);4-17H,1-2H3,(H,35,36,37)/t20-;19-;17-/m000/s1.
What are the key properties of N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?
N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one has a molecular weight of 1611.76 g/mol, XLogP of 16.21, 22 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 161287630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).