2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C20H22N4O2S — CID 95394714

IUPAC2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1cccc(-c2c[nH]c3c(SCC(=O)NC[C@H]4CCCO4)ncnc23)c1
InChIInChI=1S/C20H22N4O2S/c1-13-4-2-5-14(8-13)16-10-22-19-18(16)23-12-24-20(19)27-11-17(25)21-9-15-6-3-7-26-15/h2,4-5,8,10,12,15,22H,3,6-7,9,11H2,1H3,(H,21,25)/t15-/m1/s1
InChIKeyWNTWDDGDWDIPQS-OAHLLOKOSA-N
MW382.49 g/mol
LogP3.32
Rot. Bonds6

About 2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 95394714) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID95394714
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1cccc(-c2c[nH]c3c(SCC(=O)NC[C@H]4CCCO4)ncnc23)c1
InChIInChI=1S/C20H22N4O2S/c1-13-4-2-5-14(8-13)16-10-22-19-18(16)23-12-24-20(19)27-11-17(25)21-9-15-6-3-7-26-15/h2,4-5,8,10,12,15,22H,3,6-7,9,11H2,1H3,(H,21,25)/t15-/m1/s1
InChIKeyWNTWDDGDWDIPQS-OAHLLOKOSA-N
XLogP3.32
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2519146
N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 53011904
2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 27622209
2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51408170
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7124188
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7124189
2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7099247
2-[[2-(3-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 51436052
2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 91811354
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2500205
2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3226702
2-(3-methylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54810604

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 95394714) is 2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1cccc(-c2c[nH]c3c(SCC(=O)NC[C@H]4CCCO4)ncnc23)c1.
What is the InChIKey of 2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is WNTWDDGDWDIPQS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-4-2-5-14(8-13)16-10-22-19-18(16)23-12-24-20(19)27-11-17(25)21-9-15-6-3-7-26-15/h2,4-5,8,10,12,15,22H,3,6-7,9,11H2,1H3,(H,21,25)/t15-/m1/s1.
What are the key properties of 2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 95394714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).