5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine

C22H28N8 — CID 143963947

IUPAC5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(C)c2nc1N1CCN(C)CC1
InChIInChI=1S/C22H28N8/c1-14-5-4-6-16-11-17(12-25-21-18(15(2)23)20(24)26-13-27-21)22(28-19(14)16)30-9-7-29(3)8-10-30/h4-6,11,13,23H,7-10,12H2,1-3H3,(H3,24,25,26,27)/b23-15+
InChIKeyNBNXFHDIEKNXBS-HZHRSRAPSA-N
MW404.52 g/mol
LogP2.67
Rot. Bonds5

About 5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine

5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine (PubChem CID 143963947) has the molecular formula C22H28N8 and a molecular weight of 404.52 g/mol. Its IUPAC name is 5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine
PubChem CID143963947
Molecular FormulaC22H28N8
Molecular Weight404.52 g/mol
Exact Mass404.24
IUPAC Name5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(C)c2nc1N1CCN(C)CC1
InChIInChI=1S/C22H28N8/c1-14-5-4-6-16-11-17(12-25-21-18(15(2)23)20(24)26-13-27-21)22(28-19(14)16)30-9-7-29(3)8-10-30/h4-6,11,13,23H,7-10,12H2,1-3H3,(H3,24,25,26,27)/b23-15+
InChIKeyNBNXFHDIEKNXBS-HZHRSRAPSA-N
XLogP2.67
TPSA107.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide
CID 138600587
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 144620455
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 126756112
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane
CID 144752622
3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one
CID 126756134
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-(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
5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine
CID 90272808
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5-diamine
CID 19142625
4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine
CID 138659597
5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine
CID 90810627

Frequently Asked Questions

What is the IUPAC name of 5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine (CID 143963947) is 5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine is [H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(C)c2nc1N1CCN(C)CC1.
What is the InChIKey of 5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine?
The InChIKey is NBNXFHDIEKNXBS-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H28N8/c1-14-5-4-6-16-11-17(12-25-21-18(15(2)23)20(24)26-13-27-21)22(28-19(14)16)30-9-7-29(3)8-10-30/h4-6,11,13,23H,7-10,12H2,1-3H3,(H3,24,25,26,27)/b23-15+.
What are the key properties of 5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine?
5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine has a molecular weight of 404.52 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 143963947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).