4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine

C21H16FN7 — CID 162431669

IUPAC4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(Nc3ccc(Cc4ccn5ncnc5c4)c(F)c3)c2c1
InChIInChI=1S/C21H16FN7/c22-18-10-16(28-21-17-9-15(23)2-4-19(17)24-11-26-21)3-1-14(18)7-13-5-6-29-20(8-13)25-12-27-29/h1-6,8-12H,7,23H2,(H,24,26,28)
InChIKeyMXLBSJYBOYNTTH-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.73
Rot. Bonds4

About 4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine

4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine (PubChem CID 162431669) has the molecular formula C21H16FN7 and a molecular weight of 385.41 g/mol. Its IUPAC name is 4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine
PubChem CID162431669
Molecular FormulaC21H16FN7
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Name4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(Nc3ccc(Cc4ccn5ncnc5c4)c(F)c3)c2c1
InChIInChI=1S/C21H16FN7/c22-18-10-16(28-21-17-9-15(23)2-4-19(17)24-11-26-21)3-1-14(18)7-13-5-6-29-20(8-13)25-12-27-29/h1-6,8-12H,7,23H2,(H,24,26,28)
InChIKeyMXLBSJYBOYNTTH-UHFFFAOYSA-N
XLogP3.73
TPSA94.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane
CID 169133232
4-N-[4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazoline-4,6-diamine
CID 137398382
4-N-(4-fluorophenyl)quinazoline-4,6-diamine
CID 64590257
6-N-(2-methylpropyl)-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]-6-N-propylpyrido[3,4-d]pyrimidine-4,6-diamine
CID 170108022
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
4-N-(4-propylphenyl)quinazoline-4,6-diamine
CID 64589074
6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane
CID 169133458
6-(4,7-diazaspiro[2.5]octan-7-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 169133067
6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 130324323
N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide
CID 162431878
tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 169133189
1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one
CID 177130053

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine (CID 162431669) is 4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine is Nc1ccc2ncnc(Nc3ccc(Cc4ccn5ncnc5c4)c(F)c3)c2c1.
What is the InChIKey of 4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine?
The InChIKey is MXLBSJYBOYNTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7/c22-18-10-16(28-21-17-9-15(23)2-4-19(17)24-11-26-21)3-1-14(18)7-13-5-6-29-20(8-13)25-12-27-29/h1-6,8-12H,7,23H2,(H,24,26,28).
What are the key properties of 4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine?
4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine has a molecular weight of 385.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]quinazoline-4,6-diamine is sourced from PubChem (CID 162431669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).