3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane

C30H36N6O2 — CID 144620422

IUPAC3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane
SMILESCC.[H]/N=C(\c1cccc(O)c1)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1C1CCCCC1
InChIInChI=1S/C28H30N6O2.C2H6/c1-17-7-5-8-18-13-21(34(28(36)23(17)18)20-10-3-2-4-11-20)15-31-27-24(26(30)32-16-33-27)25(29)19-9-6-12-22(35)14-19;1-2/h5-9,12-14,16,20,29,35H,2-4,10-11,15H2,1H3,(H3,30,31,32,33);1-2H3/b29-25+;
InChIKeyLHXHFYXOCQYPNL-DPWCPDSHSA-N
MW512.66 g/mol
LogP5.95
Rot. Bonds6

About 3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane

3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane (PubChem CID 144620422) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane.

Molecular Properties

Compound Name3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane
PubChem CID144620422
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane
SMILESCC.[H]/N=C(\c1cccc(O)c1)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1C1CCCCC1
InChIInChI=1S/C28H30N6O2.C2H6/c1-17-7-5-8-18-13-21(34(28(36)23(17)18)20-10-3-2-4-11-20)15-31-27-24(26(30)32-16-33-27)25(29)19-9-6-12-22(35)14-19;1-2/h5-9,12-14,16,20,29,35H,2-4,10-11,15H2,1H3,(H3,30,31,32,33);1-2H3/b29-25+;
InChIKeyLHXHFYXOCQYPNL-DPWCPDSHSA-N
XLogP5.95
TPSA129.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(4-Hydroxy-2,6-dimethyl-phenyl)-8-methyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390972
N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-6-hydroxynaphthalene-2-carboxamide
CID 168280006
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-ethyl-8-methylisoquinolin-1-one
CID 58008577
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 58008672
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008688
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one
CID 58008791
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 58008896
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one
CID 58008907
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one
CID 58008908
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one
CID 58008963
3-((4-amino-3-(3-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-2-isopropyl-8-methylisoquinolin-1(2H)-one
CID 58008984
3-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 58009038

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane?
The IUPAC name of 3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane (CID 144620422) is 3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane.
What is the SMILES notation for 3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane?
The canonical SMILES for 3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane is CC.[H]/N=C(\c1cccc(O)c1)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1C1CCCCC1.
What is the InChIKey of 3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane?
The InChIKey is LHXHFYXOCQYPNL-DPWCPDSHSA-N. The full InChI is InChI=1S/C28H30N6O2.C2H6/c1-17-7-5-8-18-13-21(34(28(36)23(17)18)20-10-3-2-4-11-20)15-31-27-24(26(30)32-16-33-27)25(29)19-9-6-12-22(35)14-19;1-2/h5-9,12-14,16,20,29,35H,2-4,10-11,15H2,1H3,(H3,30,31,32,33);1-2H3/b29-25+;.
What are the key properties of 3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane?
3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane has a molecular weight of 512.66 g/mol, XLogP of 5.95, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane is sourced from PubChem (CID 144620422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).