carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate

C22H24N8OS — CID 155617577

IUPACcarbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
SMILES[H]/N=C(\S/C(N)=N/[H])c1ccc2cnc(NC(=O)c3ccnc(N4CCN(C)CC4)c3)cc2c1
InChIInChI=1S/C22H24N8OS/c1-29-6-8-30(9-7-29)19-12-15(4-5-26-19)21(31)28-18-11-17-10-14(20(23)32-22(24)25)2-3-16(17)13-27-18/h2-5,10-13,23H,6-9H2,1H3,(H3,24,25)(H,27,28,31)/b23-20-
InChIKeyKGMXDXVQVFONKV-ATJXCDBQSA-N
MW448.56 g/mol
LogP2.59
Rot. Bonds4

About carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate

carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate (PubChem CID 155617577) has the molecular formula C22H24N8OS and a molecular weight of 448.56 g/mol. Its IUPAC name is carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate.

Molecular Properties

Compound Namecarbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
PubChem CID155617577
Molecular FormulaC22H24N8OS
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Namecarbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
SMILES[H]/N=C(\S/C(N)=N/[H])c1ccc2cnc(NC(=O)c3ccnc(N4CCN(C)CC4)c3)cc2c1
InChIInChI=1S/C22H24N8OS/c1-29-6-8-30(9-7-29)19-12-15(4-5-26-19)21(31)28-18-11-17-10-14(20(23)32-22(24)25)2-3-16(17)13-27-18/h2-5,10-13,23H,6-9H2,1H3,(H3,24,25)(H,27,28,31)/b23-20-
InChIKeyKGMXDXVQVFONKV-ATJXCDBQSA-N
XLogP2.59
TPSA135.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 166787357
N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138586311
2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]pyridine-4-carboxamide
CID 138590044
N-[6-(3-methylimidazol-4-yl)-2,7-naphthyridin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138587297
2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 138586346
N-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]-2-[4-(trideuteriomethyl)piperazin-1-yl]pyridine-4-carboxamide
CID 138591723
2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 175806566
2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]pyridine-4-carboxamide
CID 138589048
2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine
CID 172880373
N-[3-[6-(dimethylamino)-3-pyridinyl]-1,7-naphthyridin-6-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138590492
2-(4-methylpiperazin-1-yl)-N-[3-(1-methylpyrazol-3-yl)-1,7-naphthyridin-6-yl]pyridine-4-carboxamide
CID 138587897
N-[3-(2-amino-1,3-thiazol-5-yl)-1,7-naphthyridin-6-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138589244

Frequently Asked Questions

What is the IUPAC name of carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate?
The IUPAC name of carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate (CID 155617577) is carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate.
What is the SMILES notation for carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate?
The canonical SMILES for carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate is [H]/N=C(\S/C(N)=N/[H])c1ccc2cnc(NC(=O)c3ccnc(N4CCN(C)CC4)c3)cc2c1.
What is the InChIKey of carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate?
The InChIKey is KGMXDXVQVFONKV-ATJXCDBQSA-N. The full InChI is InChI=1S/C22H24N8OS/c1-29-6-8-30(9-7-29)19-12-15(4-5-26-19)21(31)28-18-11-17-10-14(20(23)32-22(24)25)2-3-16(17)13-27-18/h2-5,10-13,23H,6-9H2,1H3,(H3,24,25)(H,27,28,31)/b23-20-.
What are the key properties of carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate?
carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate has a molecular weight of 448.56 g/mol, XLogP of 2.59, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate is sourced from PubChem (CID 155617577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).