2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C37H34F3N15 — CID 90259816

IUPAC2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCCc1nnc2n1CCN(CCc1nc3c4cccc(F)c4nc(N)n3n1)C2.Nc1nc2c(F)cccc2c2nc(CCn3cc4ccc(F)cc4c3)nn12
InChIInChI=1S/C19H14F2N6.C18H20FN9/c20-13-5-4-11-9-26(10-12(11)8-13)7-6-16-23-18-14-2-1-3-15(21)17(14)24-19(22)27(18)25-16;1-2-14-23-24-15-10-26(8-9-27(14)15)7-6-13-21-17-11-4-3-5-12(19)16(11)22-18(20)28(17)25-13/h1-5,8-10H,6-7H2,(H2,22,24);3-5H,2,6-10H2,1H3,(H2,20,22)
InChIKeyCDFFSDCYBRSZAC-UHFFFAOYSA-N
MW745.78 g/mol
LogP4.55
Rot. Bonds7

About 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 90259816) has the molecular formula C37H34F3N15 and a molecular weight of 745.78 g/mol. Its IUPAC name is 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID90259816
Molecular FormulaC37H34F3N15
Molecular Weight745.78 g/mol
Exact Mass745.31
IUPAC Name2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCCc1nnc2n1CCN(CCc1nc3c4cccc(F)c4nc(N)n3n1)C2.Nc1nc2c(F)cccc2c2nc(CCn3cc4ccc(F)cc4c3)nn12
InChIInChI=1S/C19H14F2N6.C18H20FN9/c20-13-5-4-11-9-26(10-12(11)8-13)7-6-16-23-18-14-2-1-3-15(21)17(14)24-19(22)27(18)25-16;1-2-14-23-24-15-10-26(8-9-27(14)15)7-6-13-21-17-11-4-3-5-12(19)16(11)22-18(20)28(17)25-13/h1-5,8-10H,6-7H2,(H2,22,24);3-5H,2,6-10H2,1H3,(H2,20,22)
InChIKeyCDFFSDCYBRSZAC-UHFFFAOYSA-N
XLogP4.55
TPSA177.08 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.78
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 90259816) is 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is CCc1nnc2n1CCN(CCc1nc3c4cccc(F)c4nc(N)n3n1)C2.Nc1nc2c(F)cccc2c2nc(CCn3cc4ccc(F)cc4c3)nn12.
What is the InChIKey of 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is CDFFSDCYBRSZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6.C18H20FN9/c20-13-5-4-11-9-26(10-12(11)8-13)7-6-16-23-18-14-2-1-3-15(21)17(14)24-19(22)27(18)25-16;1-2-14-23-24-15-10-26(8-9-27(14)15)7-6-13-21-17-11-4-3-5-12(19)16(11)22-18(20)28(17)25-13/h1-5,8-10H,6-7H2,(H2,22,24);3-5H,2,6-10H2,1H3,(H2,20,22).
What are the key properties of 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 745.78 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-7-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;7-fluoro-2-[2-(5-fluoroisoindol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 90259816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).