(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

C20H22N8O4 — CID 25334695

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccnc1-n1cncn1)n2CC
InChIInChI=1S/C20H22N8O4/c1-3-5-9-27-17-15(18(29)25-20(27)31)26(4-2)14(24-17)10-32-19(30)13-7-6-8-22-16(13)28-12-21-11-23-28/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,25,29,31)
InChIKeyVWOPPRBCFQVOJH-UHFFFAOYSA-N
MW438.45 g/mol
LogP1.04
Rot. Bonds8

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (PubChem CID 25334695) has the molecular formula C20H22N8O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
PubChem CID25334695
Molecular FormulaC20H22N8O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccnc1-n1cncn1)n2CC
InChIInChI=1S/C20H22N8O4/c1-3-5-9-27-17-15(18(29)25-20(27)31)26(4-2)14(24-17)10-32-19(30)13-7-6-8-22-16(13)28-12-21-11-23-28/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,25,29,31)
InChIKeyVWOPPRBCFQVOJH-UHFFFAOYSA-N
XLogP1.04
TPSA142.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

Xanthinol Nicotinate
CID 9912
3-Pyridinecarboxylic acid, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester
CID 83435
N-Tert-Butyl-1-(1-{5-[5-(Trifluoromethyl)-1,3,4-Oxadiazol-2-Yl]pyridin-2-Yl}piperidin-4-Yl)-1h-Imidazole-5-Carboxamide
CID 121487936
1,1'-(1-((1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)methyl)-1,2-ethanediyl) di-3-pyridinecarboxylate
CID 71692
Methyl 2-[methyl-[1-methyl-5-[(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carbonyl]amino]acetate
CID 67776259
ethyl 4-{[3-(1H-imidazol-1-yl)propyl]amino}-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 3788405
Ethyl 1-methyl-5-[(2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate
CID 165414953
1-Methyl-5-(2-morpholino-[1,2,4]triazolo[1,5-a]pyridin-6-ylcarbamoyl)-1H-pyrazole-4-carboxylic acid
CID 89464309
1-methyl-5-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-6-ylcarbamoyl)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 89464721
N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]-6-(1,3-oxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 62706817
Ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 118711842
2-[1-(3-Methoxypropyl)piperidin-4-yl]-5-(2-propan-2-ylimidazo[1,2-a]pyridin-8-yl)-1,3,4-oxadiazole
CID 145968234

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (CID 25334695) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccnc1-n1cncn1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The InChIKey is VWOPPRBCFQVOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O4/c1-3-5-9-27-17-15(18(29)25-20(27)31)26(4-2)14(24-17)10-32-19(30)13-7-6-8-22-16(13)28-12-21-11-23-28/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,25,29,31).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate has a molecular weight of 438.45 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 25334695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).