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

C23H31N7O — CID 144656842

IUPAC2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane
SMILESCC.CC.COc1cccc2c1nc(N)n1nc(CCN3Cc4cccnc4C3)nc21
InChIInChI=1S/C19H19N7O.2C2H6/c1-27-15-6-2-5-13-17(15)23-19(20)26-18(13)22-16(24-26)7-9-25-10-12-4-3-8-21-14(12)11-25;2*1-2/h2-6,8H,7,9-11H2,1H3,(H2,20,23);2*1-2H3
InChIKeySPLXAEBTRVJOKP-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.87
Rot. Bonds4

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

2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane (PubChem CID 144656842) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane.

Molecular Properties

Compound Name2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane
PubChem CID144656842
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane
SMILESCC.CC.COc1cccc2c1nc(N)n1nc(CCN3Cc4cccnc4C3)nc21
InChIInChI=1S/C19H19N7O.2C2H6/c1-27-15-6-2-5-13-17(15)23-19(20)26-18(13)22-16(24-26)7-9-25-10-12-4-3-8-21-14(12)11-25;2*1-2/h2-6,8H,7,9-11H2,1H3,(H2,20,23);2*1-2H3
InChIKeySPLXAEBTRVJOKP-UHFFFAOYSA-N
XLogP3.87
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane?
The IUPAC name of 2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane (CID 144656842) is 2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane.
What is the SMILES notation for 2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane?
The canonical SMILES for 2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane is CC.CC.COc1cccc2c1nc(N)n1nc(CCN3Cc4cccnc4C3)nc21.
What is the InChIKey of 2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane?
The InChIKey is SPLXAEBTRVJOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O.2C2H6/c1-27-15-6-2-5-13-17(15)23-19(20)26-18(13)22-16(24-26)7-9-25-10-12-4-3-8-21-14(12)11-25;2*1-2/h2-6,8H,7,9-11H2,1H3,(H2,20,23);2*1-2H3.
What are the key properties of 2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane?
2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane has a molecular weight of 421.55 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane is sourced from PubChem (CID 144656842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).