N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine

C27H34N6 — CID 42864558

IUPACN'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine
SMILESCc1ccc2nc(N(CCN(C)C)Cc3ccccc3)n3c(C4CCCCC4)nnc3c2c1
InChIInChI=1S/C27H34N6/c1-20-14-15-24-23(18-20)26-30-29-25(22-12-8-5-9-13-22)33(26)27(28-24)32(17-16-31(2)3)19-21-10-6-4-7-11-21/h4,6-7,10-11,14-15,18,22H,5,8-9,12-13,16-17,19H2,1-3H3
InChIKeyOYPCHXXUGHGUDY-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.20
Rot. Bonds7

About N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine

N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine (PubChem CID 42864558) has the molecular formula C27H34N6 and a molecular weight of 442.61 g/mol. Its IUPAC name is N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine
PubChem CID42864558
Molecular FormulaC27H34N6
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC NameN'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine
SMILESCc1ccc2nc(N(CCN(C)C)Cc3ccccc3)n3c(C4CCCCC4)nnc3c2c1
InChIInChI=1S/C27H34N6/c1-20-14-15-24-23(18-20)26-30-29-25(22-12-8-5-9-13-22)33(26)27(28-24)32(17-16-31(2)3)19-21-10-6-4-7-11-21/h4,6-7,10-11,14-15,18,22H,5,8-9,12-13,16-17,19H2,1-3H3
InChIKeyOYPCHXXUGHGUDY-UHFFFAOYSA-N
XLogP5.20
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

3-cyclohexyl-N-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 42864553
N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 46063466
3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 42864326
N'-benzyl-N,N-dimethyl-N'-(6-methylquinazolin-4-yl)ethane-1,2-diamine
CID 133430235
[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 42864758
N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 46063412
cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone
CID 46063935
[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 42864763
[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 92993067
N'-benzyl-N,N-dimethyl-N'-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]ethane-1,2-diamine
CID 119074155
2-amino-N-benzyl-N-[2-(dimethylamino)ethyl]-6-methylquinazoline-4-carboxamide
CID 59483544
N-benzyl-3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 42864660

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine (CID 42864558) is N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine is Cc1ccc2nc(N(CCN(C)C)Cc3ccccc3)n3c(C4CCCCC4)nnc3c2c1.
What is the InChIKey of N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is OYPCHXXUGHGUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6/c1-20-14-15-24-23(18-20)26-30-29-25(22-12-8-5-9-13-22)33(26)27(28-24)32(17-16-31(2)3)19-21-10-6-4-7-11-21/h4,6-7,10-11,14-15,18,22H,5,8-9,12-13,16-17,19H2,1-3H3.
What are the key properties of N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine?
N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 442.61 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 42864558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).