2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide

C28H38N8O6S2 — CID 122428096

About 2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide

2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide (PubChem CID 122428096) has the molecular formula C28H38N8O6S2 and a molecular weight of 646.80 g/mol. Its IUPAC name is 2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide
• PubChem CID: 122428096
• Molecular Formula: C28H38N8O6S2
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.24
• IUPAC Name: 2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)(C)C(N)=O)CC4)csc23)cc1N(C(C)=O)S(C)(=O)=O
• InChI: InChI=1S/C28H38N8O6S2/c1-18(37)36(44(5,39)40)21-14-19(15-30-25(21)41-4)22-24-23(32-27(31-22)34-10-12-42-13-11-34)20(17-43-24)16-33-6-8-35(9-7-33)28(2,3)26(29)38/h14-15,17H,6-13,16H2,1-5H3,(H2,29,38)
• InChIKey: VKGNXAZNPOYDSK-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 164.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide?

The IUPAC name of 2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide (CID 122428096) is 2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide.

What is the SMILES notation for 2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide?

The canonical SMILES for 2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)(C)C(N)=O)CC4)csc23)cc1N(C(C)=O)S(C)(=O)=O.

What is the InChIKey of 2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide?

The InChIKey is VKGNXAZNPOYDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O6S2/c1-18(37)36(44(5,39)40)21-14-19(15-30-25(21)41-4)22-24-23(32-27(31-22)34-10-12-42-13-11-34)20(17-43-24)16-33-6-8-35(9-7-33)28(2,3)26(29)38/h14-15,17H,6-13,16H2,1-5H3,(H2,29,38).

What are the key properties of 2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide?

2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide has a molecular weight of 646.80 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[5-[acetyl(methylsulfonyl)amino]-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 122428096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).