3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide

C24H33N5O3S — CID 46598720

IUPAC3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N(Cc1cccs1)C1CC1)n2CC(C)C
InChIInChI=1S/C24H33N5O3S/c1-4-5-12-27-22-21(23(31)26-24(27)32)29(14-16(2)3)19(25-22)10-11-20(30)28(17-8-9-17)15-18-7-6-13-33-18/h6-7,13,16-17H,4-5,8-12,14-15H2,1-3H3,(H,26,31,32)
InChIKeyZXMYYRHONONDPZ-UHFFFAOYSA-N
MW471.63 g/mol
LogP3.53
Rot. Bonds11

About 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 46598720) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide
PubChem CID46598720
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N(Cc1cccs1)C1CC1)n2CC(C)C
InChIInChI=1S/C24H33N5O3S/c1-4-5-12-27-22-21(23(31)26-24(27)32)29(14-16(2)3)19(25-22)10-11-20(30)28(17-8-9-17)15-18-7-6-13-33-18/h6-7,13,16-17H,4-5,8-12,14-15H2,1-3H3,(H,26,31,32)
InChIKeyZXMYYRHONONDPZ-UHFFFAOYSA-N
XLogP3.53
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
CID 43025464
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 41350760
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723
3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione
CID 27671650
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
CID 27538992
3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
CID 55654692
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
CID 27897949
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
CID 55548512
3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
CID 60525432
methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate
CID 30118347

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide (CID 46598720) is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N(Cc1cccs1)C1CC1)n2CC(C)C.
What is the InChIKey of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is ZXMYYRHONONDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-4-5-12-27-22-21(23(31)26-24(27)32)29(14-16(2)3)19(25-22)10-11-20(30)28(17-8-9-17)15-18-7-6-13-33-18/h6-7,13,16-17H,4-5,8-12,14-15H2,1-3H3,(H,26,31,32).
What are the key properties of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide?
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 471.63 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 46598720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).