1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C119H117N29O9 — CID 158890869

About 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 158890869) has the molecular formula C119H117N29O9 and a molecular weight of 2097.44 g/mol. Its IUPAC name is 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 158890869
• Molecular Formula: C119H117N29O9
• Molecular Weight: 2097.44 g/mol
• Exact Mass: 2095.96
• IUPAC Name: 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: C=C1NCC(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)O1.CCc1ccccc1-c1cc(N)c2cnc(NC(=O)Cc3ccn[nH]3)cc2c1.CNC(=O)Nc1cc2c(C#N)c(-c3ccccc3C)cc(N)c2cn1.CNC(=O)Nc1cc2cc(-c3ccccc3C)c(C#N)c(N)c2cn1.Cc1c(N2C(=O)CCC2C)cc(N)c2cnc(NC(=O)NC(C)C)cc12.Cc1ccccc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1CO
• InChI: InChI=1S/C22H21N5O.C22H20N4O2.C19H25N5O2.2C19H17N5O.C18H17N5O2/c1-2-14-5-3-4-6-18(14)15-9-16-11-21(24-13-19(16)20(23)10-15)26-22(28)12-17-7-8-25-27-17;1-12-4-2-3-5-15(12)17-6-13-8-20(26-22(28)16-7-14(16)9-23)25-10-18(13)21(24)19(17)11-27;1-10(2)22-19(26)23-17-7-13-12(4)16(8-15(20)14(13)9-21-17)24-11(3)5-6-18(24)25;1-11-5-3-4-6-13(11)14-7-12-8-17(24-19(25)22-2)23-10-16(12)18(21)15(14)9-20;1-11-5-3-4-6-12(11)13-7-17(21)16-10-23-18(24-19(25)22-2)8-14(16)15(13)9-20;1-9-21-8-16(25-9)11-2-10-5-17(22-7-14(10)15(20)4-11)23-18(24)13-3-12(13)6-19/h3-11,13H,2,12,23H2,1H3,(H,25,27)(H,24,26,28);2-6,8,10,14,16,27H,7,11,24H2,1H3,(H,25,26,28);7-11H,5-6,20H2,1-4H3,(H2,21,22,23,26);2*3-8,10H,21H2,1-2H3,(H2,22,23,24,25);2,4-5,7,12-13,16,21H,1,3,8,20H2,(H,22,23,24)/t;14-,16+;;;;12-,13+,16?/m.0...1/s1
• InChIKey: JEFHVCOEJHUSHO-LTKIRHQFSA-N
• XLogP: 19.38
• TPSA: 629.79 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2097.44
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 158890869) is 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is C=C1NCC(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)O1.CCc1ccccc1-c1cc(N)c2cnc(NC(=O)Cc3ccn[nH]3)cc2c1.CNC(=O)Nc1cc2c(C#N)c(-c3ccccc3C)cc(N)c2cn1.CNC(=O)Nc1cc2cc(-c3ccccc3C)c(C#N)c(N)c2cn1.Cc1c(N2C(=O)CCC2C)cc(N)c2cnc(NC(=O)NC(C)C)cc12.Cc1ccccc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1CO.

What is the InChIKey of 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is JEFHVCOEJHUSHO-LTKIRHQFSA-N. The full InChI is InChI=1S/C22H21N5O.C22H20N4O2.C19H25N5O2.2C19H17N5O.C18H17N5O2/c1-2-14-5-3-4-6-18(14)15-9-16-11-21(24-13-19(16)20(23)10-15)26-22(28)12-17-7-8-25-27-17;1-12-4-2-3-5-15(12)17-6-13-8-20(26-22(28)16-7-14(16)9-23)25-10-18(13)21(24)19(17)11-27;1-10(2)22-19(26)23-17-7-13-12(4)16(8-15(20)14(13)9-21-17)24-11(3)5-6-18(24)25;1-11-5-3-4-6-13(11)14-7-12-8-17(24-19(25)22-2)23-10-16(12)18(21)15(14)9-20;1-11-5-3-4-6-12(11)13-7-17(21)16-10-23-18(24-19(25)22-2)8-14(16)15(13)9-20;1-9-21-8-16(25-9)11-2-10-5-17(22-7-14(10)15(20)4-11)23-18(24)13-3-12(13)6-19/h3-11,13H,2,12,23H2,1H3,(H,25,27)(H,24,26,28);2-6,8,10,14,16,27H,7,11,24H2,1H3,(H,25,26,28);7-11H,5-6,20H2,1-4H3,(H2,21,22,23,26);2*3-8,10H,21H2,1-2H3,(H2,22,23,24,25);2,4-5,7,12-13,16,21H,1,3,8,20H2,(H,22,23,24)/t;14-,16+;;;;12-,13+,16?/m.0...1/s1.

What are the key properties of 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 2097.44 g/mol, XLogP of 19.38, 19 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;1-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;1-[8-amino-5-methyl-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-3-propan-2-ylurea;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 158890869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).