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

C22H28N4O2S — CID 95182661

IUPAC2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
SMILESCC[C@@H](C)n1c(SCC(=O)Nc2cccc(C(C)C)c2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C22H28N4O2S/c1-6-15(5)26-21(28)20-18(10-14(4)23-20)25-22(26)29-12-19(27)24-17-9-7-8-16(11-17)13(2)3/h7-11,13,15,23H,6,12H2,1-5H3,(H,24,27)/t15-/m1/s1
InChIKeyHKKICPPSQWKTOE-OAHLLOKOSA-N
MW412.56 g/mol
LogP4.86
Rot. Bonds7

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

2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide (PubChem CID 95182661) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
PubChem CID95182661
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
SMILESCC[C@@H](C)n1c(SCC(=O)Nc2cccc(C(C)C)c2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C22H28N4O2S/c1-6-15(5)26-21(28)20-18(10-14(4)23-20)25-22(26)29-12-19(27)24-17-9-7-8-16(11-17)13(2)3/h7-11,13,15,23H,6,12H2,1-5H3,(H,24,27)/t15-/m1/s1
InChIKeyHKKICPPSQWKTOE-OAHLLOKOSA-N
XLogP4.86
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide with MolForge

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Related Compounds

N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182670
N-(4-bromo-3-methylphenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182680
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 95182503
N-(3-cyanophenyl)-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927108
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-benzyl-2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182475
2-[(3-butan-2-yl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 50927655
2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 135630813
N-(4-bromo-2-fluorophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182558
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
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-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 95182627

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide (CID 95182661) is 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide is CC[C@@H](C)n1c(SCC(=O)Nc2cccc(C(C)C)c2)nc2cc(C)[nH]c2c1=O.
What is the InChIKey of 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?
The InChIKey is HKKICPPSQWKTOE-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-6-15(5)26-21(28)20-18(10-14(4)23-20)25-22(26)29-12-19(27)24-17-9-7-8-16(11-17)13(2)3/h7-11,13,15,23H,6,12H2,1-5H3,(H,24,27)/t15-/m1/s1.
What are the key properties of 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide has a molecular weight of 412.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 95182661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).