2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate

C21H22N6O4 — CID 75452138

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate
SMILESCc1c(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)ccc2cnc(C3CC3)n12
InChIInChI=1S/C21H22N6O4/c1-12-15(7-6-14-10-22-17(27(12)14)13-4-5-13)20(29)31-9-8-26-11-23-18-16(26)19(28)25(3)21(30)24(18)2/h6-7,10-11,13H,4-5,8-9H2,1-3H3
InChIKeyIMHQPFYHAZLFLB-UHFFFAOYSA-N
MW422.45 g/mol
LogP1.12
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate (PubChem CID 75452138) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate
PubChem CID75452138
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate
SMILESCc1c(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)ccc2cnc(C3CC3)n12
InChIInChI=1S/C21H22N6O4/c1-12-15(7-6-14-10-22-17(27(12)14)13-4-5-13)20(29)31-9-8-26-11-23-18-16(26)19(28)25(3)21(30)24(18)2/h6-7,10-11,13H,4-5,8-9H2,1-3H3
InChIKeyIMHQPFYHAZLFLB-UHFFFAOYSA-N
XLogP1.12
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate (CID 75452138) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate is Cc1c(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)ccc2cnc(C3CC3)n12.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate?
The InChIKey is IMHQPFYHAZLFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-12-15(7-6-14-10-22-17(27(12)14)13-4-5-13)20(29)31-9-8-26-11-23-18-16(26)19(28)25(3)21(30)24(18)2/h6-7,10-11,13H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate has a molecular weight of 422.45 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate is sourced from PubChem (CID 75452138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).