8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C21H22N6O3 — CID 3241793

IUPAC8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cc2nc(NCC3CCCO3)n3nc(-c4cccnc4)nc3c2cc1OC
InChIInChI=1S/C21H22N6O3/c1-28-17-9-15-16(10-18(17)29-2)24-21(23-12-14-6-4-8-30-14)27-20(15)25-19(26-27)13-5-3-7-22-11-13/h3,5,7,9-11,14H,4,6,8,12H2,1-2H3,(H,23,24)
InChIKeyAANGWBRVHPYSBI-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.95
Rot. Bonds6

About 8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 3241793) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID3241793
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cc2nc(NCC3CCCO3)n3nc(-c4cccnc4)nc3c2cc1OC
InChIInChI=1S/C21H22N6O3/c1-28-17-9-15-16(10-18(17)29-2)24-21(23-12-14-6-4-8-30-14)27-20(15)25-19(26-27)13-5-3-7-22-11-13/h3,5,7,9-11,14H,4,6,8,12H2,1-2H3,(H,23,24)
InChIKeyAANGWBRVHPYSBI-UHFFFAOYSA-N
XLogP2.95
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 3241793) is 8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cc2nc(NCC3CCCO3)n3nc(-c4cccnc4)nc3c2cc1OC.
What is the InChIKey of 8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is AANGWBRVHPYSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-28-17-9-15-16(10-18(17)29-2)24-21(23-12-14-6-4-8-30-14)27-20(15)25-19(26-27)13-5-3-7-22-11-13/h3,5,7,9-11,14H,4,6,8,12H2,1-2H3,(H,23,24).
What are the key properties of 8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 406.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 3241793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).