2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C19H18FN7O — CID 76901504

IUPAC2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CCN3Cc4ccc(F)nc4C3)nc21
InChIInChI=1S/C19H18FN7O/c1-28-14-4-2-3-12-17(14)24-19(21)27-18(12)23-16(25-27)7-8-26-9-11-5-6-15(20)22-13(11)10-26/h2-6H,7-10H2,1H3,(H2,21,24)
InChIKeySJHYHBSZBMZDAB-UHFFFAOYSA-N
MW379.40 g/mol
LogP1.96
Rot. Bonds4

About 2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 76901504) has the molecular formula C19H18FN7O and a molecular weight of 379.40 g/mol. Its IUPAC name is 2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID76901504
Molecular FormulaC19H18FN7O
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CCN3Cc4ccc(F)nc4C3)nc21
InChIInChI=1S/C19H18FN7O/c1-28-14-4-2-3-12-17(14)24-19(21)27-18(12)23-16(25-27)7-8-26-9-11-5-6-15(20)22-13(11)10-26/h2-6H,7-10H2,1H3,(H2,21,24)
InChIKeySJHYHBSZBMZDAB-UHFFFAOYSA-N
XLogP1.96
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[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-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 76901504) is 2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc(CCN3Cc4ccc(F)nc4C3)nc21.
What is the InChIKey of 2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is SJHYHBSZBMZDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O/c1-28-14-4-2-3-12-17(14)24-19(21)27-18(12)23-16(25-27)7-8-26-9-11-5-6-15(20)22-13(11)10-26/h2-6H,7-10H2,1H3,(H2,21,24).
What are the key properties of 2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 379.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 76901504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).