N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane

C100H98F3N21O6S2 — CID 159258996

About N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane

N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane (PubChem CID 159258996) has the molecular formula C100H98F3N21O6S2 and a molecular weight of 1811.15 g/mol. Its IUPAC name is N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane
• PubChem CID: 159258996
• Molecular Formula: C100H98F3N21O6S2
• Molecular Weight: 1811.15 g/mol
• Exact Mass: 1809.74
• IUPAC Name: N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane
• SMILES: C=C1C=CC=C(c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)N1C.C=C1C=CN(C)C(c2cc(N)c3cnc(NC(=O)C4CC4C#N)cc3c2)=C1.C=C1C=CN(C)C(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)=C1.C=C1CC(c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)CN1.CC1=C(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@H]4F)cc3c2)C(=O)CC=C1.S.S
• InChI: InChI=1S/2C21H19N5O.C20H19FN4O.C20H18FN3O2.C18H19FN4O.2H2S/c2*1-12-3-4-26(2)19(5-12)14-6-13-9-20(24-11-17(13)18(23)8-14)25-21(27)16-7-15(16)10-22;1-11-4-3-5-18(25(11)2)13-6-12-8-19(23-10-15(12)17(22)7-13)24-20(26)14-9-16(14)21;1-10-3-2-4-17(25)19(10)12-5-11-7-18(23-9-14(11)16(22)6-12)24-20(26)13-8-15(13)21;1-9-2-12(7-21-9)10-3-11-5-17(22-8-14(11)16(20)4-10)23-18(24)13-6-15(13)19;;/h2*3-6,8-9,11,15-16H,1,7,23H2,2H3,(H,24,25,27);3-8,10,14,16H,1,9,22H2,2H3,(H,23,24,26);2-3,5-7,9,13,15H,4,8,22H2,1H3,(H,23,24,26);3-5,8,12-13,15,21H,1-2,6-7,20H2,(H,22,23,24);2*1H2/t15-,16+;;14-,16+;13-,15+;12?,13-,15+;;/m1.101../s1
• InChIKey: KWGNSTQNITUGBL-FQWUHLJRSA-N
• XLogP: 16.36
• TPSA: 426.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1811.15
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane?

The IUPAC name of N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane (CID 159258996) is N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane.

What is the SMILES notation for N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane?

The canonical SMILES for N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane is C=C1C=CC=C(c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)N1C.C=C1C=CN(C)C(c2cc(N)c3cnc(NC(=O)C4CC4C#N)cc3c2)=C1.C=C1C=CN(C)C(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)=C1.C=C1CC(c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)CN1.CC1=C(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@H]4F)cc3c2)C(=O)CC=C1.S.S.

What is the InChIKey of N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane?

The InChIKey is KWGNSTQNITUGBL-FQWUHLJRSA-N. The full InChI is InChI=1S/2C21H19N5O.C20H19FN4O.C20H18FN3O2.C18H19FN4O.2H2S/c2*1-12-3-4-26(2)19(5-12)14-6-13-9-20(24-11-17(13)18(23)8-14)25-21(27)16-7-15(16)10-22;1-11-4-3-5-18(25(11)2)13-6-12-8-19(23-10-15(12)17(22)7-13)24-20(26)14-9-16(14)21;1-10-3-2-4-17(25)19(10)12-5-11-7-18(23-9-14(11)16(22)6-12)24-20(26)13-8-15(13)21;1-9-2-12(7-21-9)10-3-11-5-17(22-8-14(11)16(20)4-10)23-18(24)13-6-15(13)19;;/h2*3-6,8-9,11,15-16H,1,7,23H2,2H3,(H,24,25,27);3-8,10,14,16H,1,9,22H2,2H3,(H,23,24,26);2-3,5-7,9,13,15H,4,8,22H2,1H3,(H,23,24,26);3-5,8,12-13,15,21H,1-2,6-7,20H2,(H,22,23,24);2*1H2/t15-,16+;;14-,16+;13-,15+;12?,13-,15+;;/m1.101../s1.

What are the key properties of N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane?

N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane has a molecular weight of 1811.15 g/mol, XLogP of 16.36, 15 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methylidenepyrrolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;sulfane is sourced from PubChem (CID 159258996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).