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

C28H29N5O4S2 — CID 156536979

IUPACN-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
SMILESCN(c1cccc(C#CC(C)(C)S(C)(=O)=O)c1)c1nc2nncn2c2cc(C#CC(C)(C)S(C)(=O)=O)ccc12
InChIInChI=1S/C28H29N5O4S2/c1-27(2,38(6,34)35)15-13-20-9-8-10-22(17-20)32(5)25-23-12-11-21(14-16-28(3,4)39(7,36)37)18-24(23)33-19-29-31-26(33)30-25/h8-12,17-19H,1-7H3
InChIKeyZMTIGROHYVGXTF-UHFFFAOYSA-N
MW563.71 g/mol
LogP3.39
Rot. Bonds4

About 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

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 (PubChem CID 156536979) has the molecular formula C28H29N5O4S2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID156536979
Molecular FormulaC28H29N5O4S2
Molecular Weight563.71 g/mol
Exact Mass563.17
IUPAC NameN-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
SMILESCN(c1cccc(C#CC(C)(C)S(C)(=O)=O)c1)c1nc2nncn2c2cc(C#CC(C)(C)S(C)(=O)=O)ccc12
InChIInChI=1S/C28H29N5O4S2/c1-27(2,38(6,34)35)15-13-20-9-8-10-22(17-20)32(5)25-23-12-11-21(14-16-28(3,4)39(7,36)37)18-24(23)33-19-29-31-26(33)30-25/h8-12,17-19H,1-7H3
InChIKeyZMTIGROHYVGXTF-UHFFFAOYSA-N
XLogP3.39
TPSA114.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.71
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
8-(2-methoxyphenyl)-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536911
N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537093
8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine
CID 170795344
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
N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536787
N-methyl-8-nitro-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536720
4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid
CID 156557680
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1cccc(C#CC(C)(C)S(C)(=O)=O)c1)c1nc2nncn2c2cc(C#CC(C)(C)S(C)(=O)=O)ccc12.
What is the InChIKey of 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?
The InChIKey is ZMTIGROHYVGXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S2/c1-27(2,38(6,34)35)15-13-20-9-8-10-22(17-20)32(5)25-23-12-11-21(14-16-28(3,4)39(7,36)37)18-24(23)33-19-29-31-26(33)30-25/h8-12,17-19H,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 563.71 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156536979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).