2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide

C15H22N4O2S — CID 50927092

IUPAC2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCc1cc2nc(SCC(=O)NC(C)C)n(C(C)C)c(=O)c2[nH]1
InChIInChI=1S/C15H22N4O2S/c1-8(2)16-12(20)7-22-15-18-11-6-10(5)17-13(11)14(21)19(15)9(3)4/h6,8-9,17H,7H2,1-5H3,(H,16,20)
InChIKeyPWFSPKRDIHYBQS-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.23
Rot. Bonds5

About 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide

2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide (PubChem CID 50927092) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
PubChem CID50927092
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCc1cc2nc(SCC(=O)NC(C)C)n(C(C)C)c(=O)c2[nH]1
InChIInChI=1S/C15H22N4O2S/c1-8(2)16-12(20)7-22-15-18-11-6-10(5)17-13(11)14(21)19(15)9(3)4/h6,8-9,17H,7H2,1-5H3,(H,16,20)
InChIKeyPWFSPKRDIHYBQS-UHFFFAOYSA-N
XLogP2.23
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 95185285
methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
CID 95921087
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51369847
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95185667
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 95185306
N-(3-cyanophenyl)-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927108
6-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927767
2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-tert-butylacetamide
CID 95182652
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363876
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-butylacetamide
CID 95182486
2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide
CID 95182478
N-butan-2-yl-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927387

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide (CID 50927092) is 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide is Cc1cc2nc(SCC(=O)NC(C)C)n(C(C)C)c(=O)c2[nH]1.
What is the InChIKey of 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is PWFSPKRDIHYBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-8(2)16-12(20)7-22-15-18-11-6-10(5)17-13(11)14(21)19(15)9(3)4/h6,8-9,17H,7H2,1-5H3,(H,16,20).
What are the key properties of 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide?
2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 322.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 50927092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).