3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane

C21H25ClN6O — CID 144752622

IUPAC3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane
SMILESCC.[H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C19H19ClN6O.C2H6/c1-10(21)15-17(22)24-9-25-18(15)23-8-13-7-11-3-2-4-14(20)16(11)19(27)26(13)12-5-6-12;1-2/h2-4,7,9,12,21H,5-6,8H2,1H3,(H3,22,23,24,25);1-2H3/b21-10+;
InChIKeyVCGQNYUIMIEEBV-FYEZMLSJSA-N
MW412.93 g/mol
LogP4.39
Rot. Bonds5

About 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane

3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane (PubChem CID 144752622) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane.

Molecular Properties

Compound Name3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane
PubChem CID144752622
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane
SMILESCC.[H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C19H19ClN6O.C2H6/c1-10(21)15-17(22)24-9-25-18(15)23-8-13-7-11-3-2-4-14(20)16(11)19(27)26(13)12-5-6-12;1-2/h2-4,7,9,12,21H,5-6,8H2,1H3,(H3,22,23,24,25);1-2H3/b21-10+;
InChIKeyVCGQNYUIMIEEBV-FYEZMLSJSA-N
XLogP4.39
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 126756112
3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane
CID 144620422
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 144620455
3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 144620354
4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine
CID 138659597
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-(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-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one
CID 126756134
3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 137483661
3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 144752556
5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine
CID 143963947

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane?
The IUPAC name of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane (CID 144752622) is 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane.
What is the SMILES notation for 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane?
The canonical SMILES for 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane is CC.[H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(Cl)c2c(=O)n1C1CC1.
What is the InChIKey of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane?
The InChIKey is VCGQNYUIMIEEBV-FYEZMLSJSA-N. The full InChI is InChI=1S/C19H19ClN6O.C2H6/c1-10(21)15-17(22)24-9-25-18(15)23-8-13-7-11-3-2-4-14(20)16(11)19(27)26(13)12-5-6-12;1-2/h2-4,7,9,12,21H,5-6,8H2,1H3,(H3,22,23,24,25);1-2H3/b21-10+;.
What are the key properties of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane?
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane has a molecular weight of 412.93 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane is sourced from PubChem (CID 144752622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).