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

C34H40N8O4S2 — CID 59605950

About 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[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-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide (PubChem CID 59605950) has the molecular formula C34H40N8O4S2 and a molecular weight of 688.88 g/mol. Its IUPAC name is 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[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-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
• PubChem CID: 59605950
• Molecular Formula: C34H40N8O4S2
• Molecular Weight: 688.88 g/mol
• Exact Mass: 688.26
• IUPAC Name: 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
• SMILES: CCc1cc2c(-c3nc(N4CCOCC4)c4sc(CN5CCN(C(C)(C)C(N)=O)CC5)cc4n3)cncc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H40N8O4S2/c1-4-23-18-26-27(20-36-21-29(26)42(23)48(44,45)25-8-6-5-7-9-25)31-37-28-19-24(47-30(28)32(38-31)40-14-16-46-17-15-40)22-39-10-12-41(13-11-39)34(2,3)33(35)43/h5-9,18-21H,4,10-17,22H2,1-3H3,(H2,35,43)
• InChIKey: VGKIICAJDLDZNJ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 139.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.88
LogP ≤ 5	3.73
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-ethylpyrrolo[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-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide (CID 59605950) is 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[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-ethylpyrrolo[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-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide is CCc1cc2c(-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-ethylpyrrolo[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 VGKIICAJDLDZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O4S2/c1-4-23-18-26-27(20-36-21-29(26)42(23)48(44,45)25-8-6-5-7-9-25)31-37-28-19-24(47-30(28)32(38-31)40-14-16-46-17-15-40)22-39-10-12-41(13-11-39)34(2,3)33(35)43/h5-9,18-21H,4,10-17,22H2,1-3H3,(H2,35,43).

What are the key properties of 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[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-ethylpyrrolo[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 688.88 g/mol, XLogP of 3.73, 9 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-ethylpyrrolo[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 59605950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).