5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine

C26H25FN6 — CID 156536845

IUPAC5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
SMILESCN(c1cccc(-c2ccc(C(C)(C)C)cc2)c1)c1nc2nncn2c2cc(N)c(F)cc12
InChIInChI=1S/C26H25FN6/c1-26(2,3)18-10-8-16(9-11-18)17-6-5-7-19(12-17)32(4)24-20-13-21(27)22(28)14-23(20)33-15-29-31-25(33)30-24/h5-15H,28H2,1-4H3
InChIKeyHSYCGBGOJLZBTQ-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.73
Rot. Bonds3

About 5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine

5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine (PubChem CID 156536845) has the molecular formula C26H25FN6 and a molecular weight of 440.53 g/mol. Its IUPAC name is 5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine.

Molecular Properties

Compound Name5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
PubChem CID156536845
Molecular FormulaC26H25FN6
Molecular Weight440.53 g/mol
Exact Mass440.21
IUPAC Name5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
SMILESCN(c1cccc(-c2ccc(C(C)(C)C)cc2)c1)c1nc2nncn2c2cc(N)c(F)cc12
InChIInChI=1S/C26H25FN6/c1-26(2,3)18-10-8-16(9-11-18)17-6-5-7-19(12-17)32(4)24-20-13-21(27)22(28)14-23(20)33-15-29-31-25(33)30-24/h5-15H,28H2,1-4H3
InChIKeyHSYCGBGOJLZBTQ-UHFFFAOYSA-N
XLogP5.73
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The IUPAC name of 5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine (CID 156536845) is 5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine.
What is the SMILES notation for 5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The canonical SMILES for 5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine is CN(c1cccc(-c2ccc(C(C)(C)C)cc2)c1)c1nc2nncn2c2cc(N)c(F)cc12.
What is the InChIKey of 5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The InChIKey is HSYCGBGOJLZBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6/c1-26(2,3)18-10-8-16(9-11-18)17-6-5-7-19(12-17)32(4)24-20-13-21(27)22(28)14-23(20)33-15-29-31-25(33)30-24/h5-15H,28H2,1-4H3.
What are the key properties of 5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine has a molecular weight of 440.53 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-(4-tert-butylphenyl)phenyl]-7-fluoro-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine is sourced from PubChem (CID 156536845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).