(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate

C23H26N6O4S — CID 55388669

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1csc(-c3cccnc3)n1)n2CCC
InChIInChI=1S/C23H26N6O4S/c1-3-5-10-29-20-19(21(31)27-23(29)32)28(9-4-2)17(26-20)13-33-18(30)11-16-14-34-22(25-16)15-7-6-8-24-12-15/h6-8,12,14H,3-5,9-11,13H2,1-2H3,(H,27,31,32)
InChIKeyCRMNUUIBVXFHQD-UHFFFAOYSA-N
MW482.57 g/mol
LogP2.90
Rot. Bonds10

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate (PubChem CID 55388669) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
PubChem CID55388669
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1csc(-c3cccnc3)n1)n2CCC
InChIInChI=1S/C23H26N6O4S/c1-3-5-10-29-20-19(21(31)27-23(29)32)28(9-4-2)17(26-20)13-33-18(30)11-16-14-34-22(25-16)15-7-6-8-24-12-15/h6-8,12,14H,3-5,9-11,13H2,1-2H3,(H,27,31,32)
InChIKeyCRMNUUIBVXFHQD-UHFFFAOYSA-N
XLogP2.90
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
benzyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918530
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55402330
(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 (3S)-3-phenylpent-4-enoate
CID 97098666
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate
CID 55640484
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
CID 4881060
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 55666436
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 30280139

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate (CID 55388669) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1csc(-c3cccnc3)n1)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is CRMNUUIBVXFHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-3-5-10-29-20-19(21(31)27-23(29)32)28(9-4-2)17(26-20)13-33-18(30)11-16-14-34-22(25-16)15-7-6-8-24-12-15/h6-8,12,14H,3-5,9-11,13H2,1-2H3,(H,27,31,32).
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 482.57 g/mol, XLogP of 2.90, 10 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-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 55388669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).