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

C23H28N4O3S — CID 27622209

IUPAC2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCCCn1c(SCC(=O)NC[C@H]2CCCO2)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C23H28N4O3S/c1-2-3-11-27-22(29)21-20(18(14-25-21)16-8-5-4-6-9-16)26-23(27)31-15-19(28)24-13-17-10-7-12-30-17/h4-6,8-9,14,17,25H,2-3,7,10-13,15H2,1H3,(H,24,28)/t17-/m1/s1
InChIKeyCDEPMMLGJKMIPU-QGZVFWFLSA-N
MW440.57 g/mol
LogP3.58
Rot. Bonds9

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

2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 27622209) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID27622209
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCCCn1c(SCC(=O)NC[C@H]2CCCO2)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C23H28N4O3S/c1-2-3-11-27-22(29)21-20(18(14-25-21)16-8-5-4-6-9-16)26-23(27)31-15-19(28)24-13-17-10-7-12-30-17/h4-6,8-9,14,17,25H,2-3,7,10-13,15H2,1H3,(H,24,28)/t17-/m1/s1
InChIKeyCDEPMMLGJKMIPU-QGZVFWFLSA-N
XLogP3.58
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

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
N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 100671346
N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
CID 46370314
2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 91811252
2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 95394714
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16807914
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 17414682
N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527
N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylquinazolin-2-yl)sulfanylacetamide
CID 7223501
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 27558267
3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 92694655
4-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589626

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 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) is 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CCCCn1c(SCC(=O)NC[C@H]2CCCO2)nc2c(-c3ccccc3)c[nH]c2c1=O.
What is the InChIKey of 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is CDEPMMLGJKMIPU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-2-3-11-27-22(29)21-20(18(14-25-21)16-8-5-4-6-9-16)26-23(27)31-15-19(28)24-13-17-10-7-12-30-17/h4-6,8-9,14,17,25H,2-3,7,10-13,15H2,1H3,(H,24,28)/t17-/m1/s1.
What are the key properties of 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 440.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 27622209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).