3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide

C117H100N26O12S4 — CID 159567504

IUPAC3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(N(C)S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(NS(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H27N7O3S.C29H25N7O3S.2C29H24N6O3S/c1-19(34-29-25(31-3)18-33-20(2)35-29)26-16-22-10-9-13-24(21-14-15-32-27(17-21)36(4)41(5,39)40)28(22)30(38)37(26)23-11-7-6-8-12-23;1-18(33-28-24(30-3)17-32-19(2)34-28)25-15-21-9-8-12-23(20-13-14-31-26(16-20)35-40(4,38)39)27(21)29(37)36(25)22-10-6-5-7-11-22;1-18(33-28-25(30-3)17-32-19(2)34-28)26-14-20-9-8-12-24(21-13-23(16-31-15-21)39(4,37)38)27(20)29(36)35(26)22-10-6-5-7-11-22;1-18(33-28-24(30-3)17-32-19(2)34-28)25-15-21-9-8-12-23(20-13-14-31-26(16-20)39(4,37)38)27(21)29(36)35(25)22-10-6-5-7-11-22/h6-19H,1-2,4-5H3,(H,33,34,35);5-18H,1-2,4H3,(H,31,35)(H,32,33,34);2*5-18H,1-2,4H3,(H,32,33,34)/t19-;3*18-/m0000/s1
InChIKeyMHJRFQIJJGYGSO-FOHAOVAZSA-N
MW2190.52 g/mol
LogP21.07
Rot. Bonds26

About 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide

3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 159567504) has the molecular formula C117H100N26O12S4 and a molecular weight of 2190.52 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID159567504
Molecular FormulaC117H100N26O12S4
Molecular Weight2190.52 g/mol
Exact Mass2188.69
IUPAC Name3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(N(C)S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(NS(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H27N7O3S.C29H25N7O3S.2C29H24N6O3S/c1-19(34-29-25(31-3)18-33-20(2)35-29)26-16-22-10-9-13-24(21-14-15-32-27(17-21)36(4)41(5,39)40)28(22)30(38)37(26)23-11-7-6-8-12-23;1-18(33-28-24(30-3)17-32-19(2)34-28)25-15-21-9-8-12-23(20-13-14-31-26(16-20)35-40(4,38)39)27(21)29(37)36(25)22-10-6-5-7-11-22;1-18(33-28-25(30-3)17-32-19(2)34-28)26-14-20-9-8-12-24(21-13-23(16-31-15-21)39(4,37)38)27(20)29(36)35(26)22-10-6-5-7-11-22;1-18(33-28-24(30-3)17-32-19(2)34-28)25-15-21-9-8-12-23(20-13-14-31-26(16-20)39(4,37)38)27(21)29(36)35(25)22-10-6-5-7-11-22/h6-19H,1-2,4-5H3,(H,33,34,35);5-18H,1-2,4H3,(H,31,35)(H,32,33,34);2*5-18H,1-2,4H3,(H,32,33,34)/t19-;3*18-/m0000/s1
InChIKeyMHJRFQIJJGYGSO-FOHAOVAZSA-N
XLogP21.07
TPSA460.07 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002190.52
LogP ≤ 521.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

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-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-fluoro-6-[2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide
CID 157272245
2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide
CID 158517286
2-(2-cyanopropan-2-yl)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[3-(2-ethoxy-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-4-carboxamide;N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-methylsulfonylpyridine-4-carboxamide;N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide;N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 160453793
3-[(1S)-1-[(6-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;methane
CID 161674083
5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one
CID 176707427
3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one
CID 176707940
3-[4-(2-Ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one
CID 176707806
2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276105
2-amino-4-[[(1S)-1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276133
2-Amino-4-[1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047187
2-Amino-4-[1-[8-(2-methylsulfonyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047212
2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118493757

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 159567504) is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide is [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(N(C)S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(NS(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is MHJRFQIJJGYGSO-FOHAOVAZSA-N. The full InChI is InChI=1S/C30H27N7O3S.C29H25N7O3S.2C29H24N6O3S/c1-19(34-29-25(31-3)18-33-20(2)35-29)26-16-22-10-9-13-24(21-14-15-32-27(17-21)36(4)41(5,39)40)28(22)30(38)37(26)23-11-7-6-8-12-23;1-18(33-28-24(30-3)17-32-19(2)34-28)25-15-21-9-8-12-23(20-13-14-31-26(16-20)35-40(4,38)39)27(21)29(37)36(25)22-10-6-5-7-11-22;1-18(33-28-25(30-3)17-32-19(2)34-28)26-14-20-9-8-12-24(21-13-23(16-31-15-21)39(4,37)38)27(20)29(36)35(26)22-10-6-5-7-11-22;1-18(33-28-24(30-3)17-32-19(2)34-28)25-15-21-9-8-12-23(20-13-14-31-26(16-20)39(4,37)38)27(21)29(36)35(25)22-10-6-5-7-11-22/h6-19H,1-2,4-5H3,(H,33,34,35);5-18H,1-2,4H3,(H,31,35)(H,32,33,34);2*5-18H,1-2,4H3,(H,32,33,34)/t19-;3*18-/m0000/s1.
What are the key properties of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide?
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 2190.52 g/mol, XLogP of 21.07, 26 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylsulfonyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methylsulfonyl-3-pyridinyl)-2-phenylisoquinolin-1-one;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]methanesulfonamide;N-[4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 159567504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).