3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide

C26H29N5O3S — CID 50841567

IUPAC3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide
SMILESCn1c(=O)c2nc(SCCC(=O)NCCc3ccccc3)n(CCc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C26H29N5O3S/c1-29-23-22(24(33)30(2)26(29)34)28-25(31(23)17-14-20-11-7-4-8-12-20)35-18-15-21(32)27-16-13-19-9-5-3-6-10-19/h3-12H,13-18H2,1-2H3,(H,27,32)
InChIKeyFHOFGTHSELESJY-UHFFFAOYSA-N
MW491.62 g/mol
LogP2.52
Rot. Bonds10

About 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide

3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide (PubChem CID 50841567) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide
PubChem CID50841567
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide
SMILESCn1c(=O)c2nc(SCCC(=O)NCCc3ccccc3)n(CCc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C26H29N5O3S/c1-29-23-22(24(33)30(2)26(29)34)28-25(31(23)17-14-20-11-7-4-8-12-20)35-18-15-21(32)27-16-13-19-9-5-3-6-10-19/h3-12H,13-18H2,1-2H3,(H,27,32)
InChIKeyFHOFGTHSELESJY-UHFFFAOYSA-N
XLogP2.52
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide
CID 50841542
3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 50841566
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
3-(1-methyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 47318483
N-[(2-ethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841518
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-phenylethyl)propanamide
CID 16590260
N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
CID 50848353
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1373830
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1272659
N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841664
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7110304
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841715

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide (CID 50841567) is 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide is Cn1c(=O)c2nc(SCCC(=O)NCCc3ccccc3)n(CCc3ccccc3)c2n(C)c1=O.
What is the InChIKey of 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide?
The InChIKey is FHOFGTHSELESJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-29-23-22(24(33)30(2)26(29)34)28-25(31(23)17-14-20-11-7-4-8-12-20)35-18-15-21(32)27-16-13-19-9-5-3-6-10-19/h3-12H,13-18H2,1-2H3,(H,27,32).
What are the key properties of 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide?
3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide has a molecular weight of 491.62 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 50841567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).