N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C124H111F2N23O7 — CID 158162288

About N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 158162288) has the molecular formula C124H111F2N23O7 and a molecular weight of 2073.40 g/mol. Its IUPAC name is N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 158162288
• Molecular Formula: C124H111F2N23O7
• Molecular Weight: 2073.40 g/mol
• Exact Mass: 2071.90
• IUPAC Name: N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: C#Cc1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c(C)c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#CN.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F.Cn1cc(-c2cc3cc(NC(=O)C4CC4)ncc3c(N)c2C#CN)cn1.Nc1cc(-c2ccccc2CO)cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc12
• InChI: InChI=1S/C23H18N4O.C22H20N4O.C20H18FN3O2.C20H18FN3O.C20H19N3O.C19H18N6O/c1-3-14-4-5-18(13(2)6-14)15-7-16-10-22(26-12-20(16)21(25)9-15)27-23(28)19-8-17(19)11-24;1-13-4-2-3-5-16(13)18-10-15-11-20(26-22(27)14-6-7-14)25-12-19(15)21(24)17(18)8-9-23;21-17-8-15(17)20(26)24-19-7-13-5-12(6-18(22)16(13)9-23-19)14-4-2-1-3-11(14)10-25;1-11-4-2-3-5-14(11)15-8-13-9-17(24-20(25)12-6-7-12)23-10-16(13)19(22)18(15)21;1-12-4-2-3-5-16(12)14-8-15-10-19(23-20(24)13-6-7-13)22-11-17(15)18(21)9-14;1-25-10-13(8-23-25)15-6-12-7-17(24-19(26)11-2-3-11)22-9-16(12)18(21)14(15)4-5-20/h1,4-7,9-10,12,17,19H,8,25H2,2H3,(H,26,27,28);2-5,10-12,14H,6-7,23-24H2,1H3,(H,25,26,27);1-7,9,15,17,25H,8,10,22H2,(H,23,24,26);2-5,8-10,12H,6-7,22H2,1H3,(H,23,24,25);2-5,8-11,13H,6-7,21H2,1H3,(H,22,23,24);6-11H,2-3,20-21H2,1H3,(H,22,24,26)/t17-,19+;;15-,17+;;;/m1.1.../s1
• InChIKey: FWKNFCUMJWAILS-HQQZDWBDSA-N
• XLogP: 20.81
• TPSA: 521.94 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2073.40
LogP ≤ 5	20.81
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 158162288) is N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is C#Cc1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c(C)c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#CN.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F.Cn1cc(-c2cc3cc(NC(=O)C4CC4)ncc3c(N)c2C#CN)cn1.Nc1cc(-c2ccccc2CO)cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc12.

What is the InChIKey of N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is FWKNFCUMJWAILS-HQQZDWBDSA-N. The full InChI is InChI=1S/C23H18N4O.C22H20N4O.C20H18FN3O2.C20H18FN3O.C20H19N3O.C19H18N6O/c1-3-14-4-5-18(13(2)6-14)15-7-16-10-22(26-12-20(16)21(25)9-15)27-23(28)19-8-17(19)11-24;1-13-4-2-3-5-16(13)18-10-15-11-20(26-22(27)14-6-7-14)25-12-19(15)21(24)17(18)8-9-23;21-17-8-15(17)20(26)24-19-7-13-5-12(6-18(22)16(13)9-23-19)14-4-2-1-3-11(14)10-25;1-11-4-2-3-5-14(11)15-8-13-9-17(24-20(25)12-6-7-12)23-10-16(13)19(22)18(15)21;1-12-4-2-3-5-16(12)14-8-15-10-19(23-20(24)13-6-7-13)22-11-17(15)18(21)9-14;1-25-10-13(8-23-25)15-6-12-7-17(24-19(26)11-2-3-11)22-9-16(12)18(21)14(15)4-5-20/h1,4-7,9-10,12,17,19H,8,25H2,2H3,(H,26,27,28);2-5,10-12,14H,6-7,23-24H2,1H3,(H,25,26,27);1-7,9,15,17,25H,8,10,22H2,(H,23,24,26);2-5,8-10,12H,6-7,22H2,1H3,(H,23,24,25);2-5,8-11,13H,6-7,21H2,1H3,(H,22,23,24);6-11H,2-3,20-21H2,1H3,(H,22,24,26)/t17-,19+;;15-,17+;;;/m1.1.../s1.

What are the key properties of N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 2073.40 g/mol, XLogP of 20.81, 19 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-amino-7-(2-aminoethynyl)-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-(2-aminoethynyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-6-(4-ethynyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(hydroxymethyl)phenyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 158162288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).