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

C21H25N5O3S — CID 95182670

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

N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 95182670) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 95182670
• Molecular Formula: C21H25N5O3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CC[C@H](C)n1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2cc(C)[nH]c2c1=O
• InChI: InChI=1S/C21H25N5O3S/c1-5-13(3)26-20(29)19-17(9-12(2)22-19)25-21(26)30-11-18(28)24-16-8-6-7-15(10-16)23-14(4)27/h6-10,13,22H,5,11H2,1-4H3,(H,23,27)(H,24,28)/t13-/m0/s1
• InChIKey: AUIVEMIFDFMOLF-ZDUSSCGKSA-N
• XLogP: 3.69
• TPSA: 108.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of 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) is N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CC[C@H](C)n1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2cc(C)[nH]c2c1=O.

What is the InChIKey of N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is AUIVEMIFDFMOLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-5-13(3)26-20(29)19-17(9-12(2)22-19)25-21(26)30-11-18(28)24-16-8-6-7-15(10-16)23-14(4)27/h6-10,13,22H,5,11H2,1-4H3,(H,23,27)(H,24,28)/t13-/m0/s1.

What are the key properties of N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 427.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 95182670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).