1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine

C131H119F2N29O5 — CID 157219990

About 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine

1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine (PubChem CID 157219990) has the molecular formula C131H119F2N29O5 and a molecular weight of 2217.59 g/mol. Its IUPAC name is 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine.

Molecular Properties

• Compound Name: 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine
• PubChem CID: 157219990
• Molecular Formula: C131H119F2N29O5
• Molecular Weight: 2217.59 g/mol
• Exact Mass: 2215.99
• IUPAC Name: 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine
• SMILES: CNC(=O)Nc1cc2c(C#N)c(-c3ccccc3C)cc(N)c2cn1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3[C@@H](C)[C@@H]3CC#N)cc2c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3[C@H](C)[C@@H]3CC#N)cc2c1.Cc1ccccc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1CO.[C-]#[N+][C@@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1.[C-]#[N+][C@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1
• InChI: InChI=1S/2C23H22N4O.2C22H19FN6.C22H20N4O2.C19H17N5O/c2*1-13-5-3-4-6-17(13)15-9-16-11-21(26-12-19(16)20(25)10-15)27-23(28)22-14(2)18(22)7-8-24;2*1-13-6-4-5-7-17(13)18-8-15-9-20(26-11-19(15)22(24)21(18)23)28-16-10-27-29(12-16)14(2)25-3;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;1-11-5-3-4-6-12(11)13-7-17(21)16-10-23-18(24-19(25)22-2)8-14(16)15(13)9-20/h2*3-6,9-12,14,18,22H,7,25H2,1-2H3,(H,26,27,28);2*4-12,14H,24H2,1-2H3,(H,26,28);2-6,8,10,14,16,27H,7,11,24H2,1H3,(H,25,26,28);3-8,10H,21H2,1-2H3,(H2,22,23,24,25)/t14-,18+,22+;14-,18-,22-;2*14-;14-,16+;/m10100./s1
• InChIKey: ASWFWFZMISBZSX-CCDLKISYSA-N
• XLogP: 26.47
• TPSA: 545.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2217.59
LogP ≤ 5	26.47
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine?

The IUPAC name of 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine (CID 157219990) is 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine.

What is the SMILES notation for 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine?

The canonical SMILES for 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine is CNC(=O)Nc1cc2c(C#N)c(-c3ccccc3C)cc(N)c2cn1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3[C@@H](C)[C@@H]3CC#N)cc2c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3[C@H](C)[C@@H]3CC#N)cc2c1.Cc1ccccc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1CO.[C-]#[N+][C@@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1.[C-]#[N+][C@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1.

What is the InChIKey of 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine?

The InChIKey is ASWFWFZMISBZSX-CCDLKISYSA-N. The full InChI is InChI=1S/2C23H22N4O.2C22H19FN6.C22H20N4O2.C19H17N5O/c2*1-13-5-3-4-6-17(13)15-9-16-11-21(26-12-19(16)20(25)10-15)27-23(28)22-14(2)18(22)7-8-24;2*1-13-6-4-5-7-17(13)18-8-15-9-20(26-11-19(15)22(24)21(18)23)28-16-10-27-29(12-16)14(2)25-3;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;1-11-5-3-4-6-12(11)13-7-17(21)16-10-23-18(24-19(25)22-2)8-14(16)15(13)9-20/h2*3-6,9-12,14,18,22H,7,25H2,1-2H3,(H,26,27,28);2*4-12,14H,24H2,1-2H3,(H,26,28);2-6,8,10,14,16,27H,7,11,24H2,1H3,(H,25,26,28);3-8,10H,21H2,1-2H3,(H2,22,23,24,25)/t14-,18+,22+;14-,18-,22-;2*14-;14-,16+;/m10100./s1.

What are the key properties of 1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine?

1-[8-amino-5-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine has a molecular weight of 2217.59 g/mol, XLogP of 26.47, 22 rotatable bonds, 14 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;(1S,2S,3S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine is sourced from PubChem (CID 157219990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).