4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide

C21H25IN8 — CID 138600587

IUPAC4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide
SMILES[H]/N=C(\I)c1c(N)ncnc1NCc1cc2cccc(C)c2c(N2CCN(C)CC2)n1
InChIInChI=1S/C21H25IN8/c1-13-4-3-5-14-10-15(11-25-20-17(18(22)23)19(24)26-12-27-20)28-21(16(13)14)30-8-6-29(2)7-9-30/h3-5,10,12,23H,6-9,11H2,1-2H3,(H3,24,25,26,27)/b23-18-
InChIKeyLUTUWVHUTXMFDW-NKFKGCMQSA-N
MW516.39 g/mol
LogP3.04
Rot. Bonds5

About 4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide

4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide (PubChem CID 138600587) has the molecular formula C21H25IN8 and a molecular weight of 516.39 g/mol. Its IUPAC name is 4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide.

Molecular Properties

Compound Name4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide
PubChem CID138600587
Molecular FormulaC21H25IN8
Molecular Weight516.39 g/mol
Exact Mass516.12
IUPAC Name4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide
SMILES[H]/N=C(\I)c1c(N)ncnc1NCc1cc2cccc(C)c2c(N2CCN(C)CC2)n1
InChIInChI=1S/C21H25IN8/c1-13-4-3-5-14-10-15(11-25-20-17(18(22)23)19(24)26-12-27-20)28-21(16(13)14)30-8-6-29(2)7-9-30/h3-5,10,12,23H,6-9,11H2,1-2H3,(H3,24,25,26,27)/b23-18-
InChIKeyLUTUWVHUTXMFDW-NKFKGCMQSA-N
XLogP3.04
TPSA107.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.39
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide with MolForge

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Related Compounds

5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine
CID 143963947
5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine
CID 91417123
4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide
CID 138659211
3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane
CID 144620402
3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 137483679
3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane
CID 144620422
3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one
CID 126756156
3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
CID 138659626
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 126756112
2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine
CID 123276257
3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 144620354
5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 142173812

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide?
The IUPAC name of 4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide (CID 138600587) is 4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide.
What is the SMILES notation for 4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide?
The canonical SMILES for 4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide is [H]/N=C(\I)c1c(N)ncnc1NCc1cc2cccc(C)c2c(N2CCN(C)CC2)n1.
What is the InChIKey of 4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide?
The InChIKey is LUTUWVHUTXMFDW-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H25IN8/c1-13-4-3-5-14-10-15(11-25-20-17(18(22)23)19(24)26-12-27-20)28-21(16(13)14)30-8-6-29(2)7-9-30/h3-5,10,12,23H,6-9,11H2,1-2H3,(H3,24,25,26,27)/b23-18-.
What are the key properties of 4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide?
4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide has a molecular weight of 516.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide is sourced from PubChem (CID 138600587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).