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

C19H19N5O2S — CID 50927108

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

N-(3-cyanophenyl)-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 50927108) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyanophenyl)-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 50927108
• Molecular Formula: C19H19N5O2S
• Molecular Weight: 381.46 g/mol
• Exact Mass: 381.13
• IUPAC Name: N-(3-cyanophenyl)-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: Cc1cc2nc(SCC(=O)Nc3cccc(C#N)c3)n(C(C)C)c(=O)c2[nH]1
• InChI: InChI=1S/C19H19N5O2S/c1-11(2)24-18(26)17-15(7-12(3)21-17)23-19(24)27-10-16(25)22-14-6-4-5-13(8-14)9-20/h4-8,11,21H,10H2,1-3H3,(H,22,25)
• InChIKey: BSGNMRJNPKRAPX-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 103.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.46
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-cyanophenyl)-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 50927108) is N-(3-cyanophenyl)-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(3-cyanophenyl)-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc2nc(SCC(=O)Nc3cccc(C#N)c3)n(C(C)C)c(=O)c2[nH]1.

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

The InChIKey is BSGNMRJNPKRAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-11(2)24-18(26)17-15(7-12(3)21-17)23-19(24)27-10-16(25)22-14-6-4-5-13(8-14)9-20/h4-8,11,21H,10H2,1-3H3,(H,22,25).

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

N-(3-cyanophenyl)-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 381.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyanophenyl)-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 50927108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).