N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C22H19F2N5 — CID 156536333

IUPACN-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(C#CC(C)(C)C)c1)c1nc2nncn2c2ccc(F)c(F)c12
InChIInChI=1S/C22H19F2N5/c1-22(2,3)11-10-14-6-5-7-15(12-14)28(4)20-18-17(9-8-16(23)19(18)24)29-13-25-27-21(29)26-20/h5-9,12-13H,1-4H3
InChIKeyPUSJTRMFPQQXRY-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.72
Rot. Bonds2

About N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536333) has the molecular formula C22H19F2N5 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536333
Molecular FormulaC22H19F2N5
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(C#CC(C)(C)C)c1)c1nc2nncn2c2ccc(F)c(F)c12
InChIInChI=1S/C22H19F2N5/c1-22(2,3)11-10-14-6-5-7-15(12-14)28(4)20-18-17(9-8-16(23)19(18)24)29-13-25-27-21(29)26-20/h5-9,12-13H,1-4H3
InChIKeyPUSJTRMFPQQXRY-UHFFFAOYSA-N
XLogP4.72
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536333) is N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(C#CC(C)(C)C)c1)c1nc2nncn2c2ccc(F)c(F)c12.
What is the InChIKey of N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is PUSJTRMFPQQXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5/c1-22(2,3)11-10-14-6-5-7-15(12-14)28(4)20-18-17(9-8-16(23)19(18)24)29-13-25-27-21(29)26-20/h5-9,12-13H,1-4H3.
What are the key properties of N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 391.43 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-6,7-difluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).