5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol

C37H33FN14O2 — CID 130219619

IUPAC5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol
SMILESNc1nc2c(O)cc(Nc3nc4c(OCF)cccc4c4nc(CCN5Cc6cccnc6C5)nn34)cc2c2nc(CCN3Cc4cccnc4C3)nn12
InChIInChI=1S/C37H33FN14O2/c38-20-54-29-7-1-6-24-33(29)46-37(52-34(24)43-31(48-52)9-13-50-17-22-5-3-11-41-27(22)19-50)42-23-14-25-32(28(53)15-23)45-36(39)51-35(25)44-30(47-51)8-12-49-16-21-4-2-10-40-26(21)18-49/h1-7,10-11,14-15,53H,8-9,12-13,16-20H2,(H2,39,45)(H,42,46)
InChIKeyKBZJOTLRIYWHTL-UHFFFAOYSA-N
MW724.77 g/mol
LogP4.11
Rot. Bonds10

About 5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol

5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol (PubChem CID 130219619) has the molecular formula C37H33FN14O2 and a molecular weight of 724.77 g/mol. Its IUPAC name is 5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol.

Molecular Properties

Compound Name5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol
PubChem CID130219619
Molecular FormulaC37H33FN14O2
Molecular Weight724.77 g/mol
Exact Mass724.29
IUPAC Name5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol
SMILESNc1nc2c(O)cc(Nc3nc4c(OCF)cccc4c4nc(CCN5Cc6cccnc6C5)nn34)cc2c2nc(CCN3Cc4cccnc4C3)nn12
InChIInChI=1S/C37H33FN14O2/c38-20-54-29-7-1-6-24-33(29)46-37(52-34(24)43-31(48-52)9-13-50-17-22-5-3-11-41-27(22)19-50)42-23-14-25-32(28(53)15-23)45-36(39)51-35(25)44-30(47-51)8-12-49-16-21-4-2-10-40-26(21)18-49/h1-7,10-11,14-15,53H,8-9,12-13,16-20H2,(H2,39,45)(H,42,46)
InChIKeyKBZJOTLRIYWHTL-UHFFFAOYSA-N
XLogP4.11
TPSA185.93 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.77
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol?
The IUPAC name of 5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol (CID 130219619) is 5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol.
What is the SMILES notation for 5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol?
The canonical SMILES for 5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol is Nc1nc2c(O)cc(Nc3nc4c(OCF)cccc4c4nc(CCN5Cc6cccnc6C5)nn34)cc2c2nc(CCN3Cc4cccnc4C3)nn12.
What is the InChIKey of 5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol?
The InChIKey is KBZJOTLRIYWHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN14O2/c38-20-54-29-7-1-6-24-33(29)46-37(52-34(24)43-31(48-52)9-13-50-17-22-5-3-11-41-27(22)19-50)42-23-14-25-32(28(53)15-23)45-36(39)51-35(25)44-30(47-51)8-12-49-16-21-4-2-10-40-26(21)18-49/h1-7,10-11,14-15,53H,8-9,12-13,16-20H2,(H2,39,45)(H,42,46).
What are the key properties of 5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol?
5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol has a molecular weight of 724.77 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-9-[[2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-(fluoromethoxy)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol is sourced from PubChem (CID 130219619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).