8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine

C21H21N7 — CID 166547485

IUPAC8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine
SMILESCN(c1cccc(C#CC(C)(C)C)c1)c1nc2nncn2c2nc(N)ccc12
InChIInChI=1S/C21H21N7/c1-21(2,3)11-10-14-6-5-7-15(12-14)27(4)18-16-8-9-17(22)24-19(16)28-13-23-26-20(28)25-18/h5-9,12-13H,1-4H3,(H2,22,24)
InChIKeyXPMLVNJQEHRXIG-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.42
Rot. Bonds2

About 8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine

8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine (PubChem CID 166547485) has the molecular formula C21H21N7 and a molecular weight of 371.45 g/mol. Its IUPAC name is 8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine.

Molecular Properties

Compound Name8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine
PubChem CID166547485
Molecular FormulaC21H21N7
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine
SMILESCN(c1cccc(C#CC(C)(C)C)c1)c1nc2nncn2c2nc(N)ccc12
InChIInChI=1S/C21H21N7/c1-21(2,3)11-10-14-6-5-7-15(12-14)27(4)18-16-8-9-17(22)24-19(16)28-13-23-26-20(28)25-18/h5-9,12-13H,1-4H3,(H2,22,24)
InChIKeyXPMLVNJQEHRXIG-UHFFFAOYSA-N
XLogP3.42
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine with MolForge

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Related Compounds

4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol
CID 166547504
N-methyl-8-(3-methyl-3-methylsulfonylbut-1-ynyl)-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536979
8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 165380770
N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536761
1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 175790166
N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537093
8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537108
N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536787
8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine
CID 170795344
8-(2-methoxyphenyl)-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536911
N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536720
1-[3-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol
CID 175790250

Frequently Asked Questions

What is the IUPAC name of 8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine?
The IUPAC name of 8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine (CID 166547485) is 8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine.
What is the SMILES notation for 8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine?
The canonical SMILES for 8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine is CN(c1cccc(C#CC(C)(C)C)c1)c1nc2nncn2c2nc(N)ccc12.
What is the InChIKey of 8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine?
The InChIKey is XPMLVNJQEHRXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7/c1-21(2,3)11-10-14-6-5-7-15(12-14)27(4)18-16-8-9-17(22)24-19(16)28-13-23-26-20(28)25-18/h5-9,12-13H,1-4H3,(H2,22,24).
What are the key properties of 8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine?
8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine has a molecular weight of 371.45 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine is sourced from PubChem (CID 166547485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).