2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide

C33H38N8O4S2 — CID 59605344

About 2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide

2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide (PubChem CID 59605344) has the molecular formula C33H38N8O4S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
• PubChem CID: 59605344
• Molecular Formula: C33H38N8O4S2
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.25
• IUPAC Name: 2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
• SMILES: Cc1cc2c(-c3nc(N4CCOCC4)c4sc(CN5CCN(C(C)(C)C(N)=O)CC5)cc4n3)cncc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H38N8O4S2/c1-22-17-25-26(19-35-20-28(25)41(22)47(43,44)24-7-5-4-6-8-24)30-36-27-18-23(46-29(27)31(37-30)39-13-15-45-16-14-39)21-38-9-11-40(12-10-38)33(2,3)32(34)42/h4-8,17-20H,9-16,21H2,1-3H3,(H2,34,42)
• InChIKey: YHABMZVQZFDOQJ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 139.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?

The IUPAC name of 2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide (CID 59605344) is 2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide.

What is the SMILES notation for 2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?

The canonical SMILES for 2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide is Cc1cc2c(-c3nc(N4CCOCC4)c4sc(CN5CCN(C(C)(C)C(N)=O)CC5)cc4n3)cncc2n1S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?

The InChIKey is YHABMZVQZFDOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O4S2/c1-22-17-25-26(19-35-20-28(25)41(22)47(43,44)24-7-5-4-6-8-24)30-36-27-18-23(46-29(27)31(37-30)39-13-15-45-16-14-39)21-38-9-11-40(12-10-38)33(2,3)32(34)42/h4-8,17-20H,9-16,21H2,1-3H3,(H2,34,42).

What are the key properties of 2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?

2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide has a molecular weight of 674.85 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 59605344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).