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

C22H28N4O2S — CID 100671346

IUPACN-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCn1c(SCC(=O)N[C@@H](C)CC)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C22H28N4O2S/c1-4-6-12-26-21(28)20-19(17(13-23-20)16-10-8-7-9-11-16)25-22(26)29-14-18(27)24-15(3)5-2/h7-11,13,15,23H,4-6,12,14H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyCRCRUUOCGCVUSK-HNNXBMFYSA-N
MW412.56 g/mol
LogP4.20
Rot. Bonds9

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

N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 100671346) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID100671346
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCn1c(SCC(=O)N[C@@H](C)CC)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C22H28N4O2S/c1-4-6-12-26-21(28)20-19(17(13-23-20)16-10-8-7-9-11-16)25-22(26)29-14-18(27)24-15(3)5-2/h7-11,13,15,23H,4-6,12,14H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyCRCRUUOCGCVUSK-HNNXBMFYSA-N
XLogP4.20
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 100671834
2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 91811252
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
N-[(2R)-butan-2-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7856748
N-[(2R)-butan-2-yl]-2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95182468
N-[(2S)-butan-2-yl]-2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95182467
N-[(2R)-butan-2-yl]-2-[(7-oxo-3-phenyl-6-propyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 92899090
N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98274736
N-[(2S)-butan-2-yl]-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 51392839
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 7455033
N-[(2R)-butan-2-yl]-2-[[7-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 95394717
N-butan-2-yl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 4813765

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 100671346) is N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CCCCn1c(SCC(=O)N[C@@H](C)CC)nc2c(-c3ccccc3)c[nH]c2c1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is CRCRUUOCGCVUSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-4-6-12-26-21(28)20-19(17(13-23-20)16-10-8-7-9-11-16)25-22(26)29-14-18(27)24-15(3)5-2/h7-11,13,15,23H,4-6,12,14H2,1-3H3,(H,24,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 412.56 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 100671346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).