(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H25N7O4 — CID 55817750

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)nn3cccnc13)n2CCC
InChIInChI=1S/C21H25N7O4/c1-4-6-10-27-18-16(19(29)24-21(27)31)26(9-5-2)14(23-18)12-32-20(30)15-13(3)25-28-11-7-8-22-17(15)28/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,24,29,31)
InChIKeyLEVIEYKJOFAYNK-UHFFFAOYSA-N
MW439.48 g/mol
LogP1.80
Rot. Bonds8

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 55817750) has the molecular formula C21H25N7O4 and a molecular weight of 439.48 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID55817750
Molecular FormulaC21H25N7O4
Molecular Weight439.48 g/mol
Exact Mass439.20
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)nn3cccnc13)n2CCC
InChIInChI=1S/C21H25N7O4/c1-4-6-10-27-18-16(19(29)24-21(27)31)26(9-5-2)14(23-18)12-32-20(30)15-13(3)25-28-11-7-8-22-17(15)28/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,24,29,31)
InChIKeyLEVIEYKJOFAYNK-UHFFFAOYSA-N
XLogP1.80
TPSA129.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Related Compounds

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55393865
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 30280139
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55401912
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-methyl-6-nitrobenzoate
CID 55459593
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
CID 75468132
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
CID 4792928
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 5013899
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate
CID 97357650
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-4-carboxylate
CID 75442772

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 55817750) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)nn3cccnc13)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is LEVIEYKJOFAYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4/c1-4-6-10-27-18-16(19(29)24-21(27)31)26(9-5-2)14(23-18)12-32-20(30)15-13(3)25-28-11-7-8-22-17(15)28/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,24,29,31).
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 439.48 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 55817750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).