N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide

C26H29FN8OS — CID 166669691

About N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide

N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 166669691) has the molecular formula C26H29FN8OS and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
• PubChem CID: 166669691
• Molecular Formula: C26H29FN8OS
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.22
• IUPAC Name: N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
• SMILES: CSc1cccc(Nc2ncc(C)c(-c3c[nH]c4c(NC(=O)CN5CCN(C)CC5)nccc34)n2)c1F
• InChI: InChI=1S/C26H29FN8OS/c1-16-13-30-26(31-19-5-4-6-20(37-3)22(19)27)33-23(16)18-14-29-24-17(18)7-8-28-25(24)32-21(36)15-35-11-9-34(2)10-12-35/h4-8,13-14,29H,9-12,15H2,1-3H3,(H,28,32,36)(H,30,31,33)
• InChIKey: WAUFZMJGJKUFSV-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The IUPAC name of N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide (CID 166669691) is N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide is CSc1cccc(Nc2ncc(C)c(-c3c[nH]c4c(NC(=O)CN5CCN(C)CC5)nccc34)n2)c1F.

What is the InChIKey of N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The InChIKey is WAUFZMJGJKUFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8OS/c1-16-13-30-26(31-19-5-4-6-20(37-3)22(19)27)33-23(16)18-14-29-24-17(18)7-8-28-25(24)32-21(36)15-35-11-9-34(2)10-12-35/h4-8,13-14,29H,9-12,15H2,1-3H3,(H,28,32,36)(H,30,31,33).

What are the key properties of N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?

N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 520.64 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 166669691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).