N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

C31H38N6O5S2 — CID 122428065

About N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (PubChem CID 122428065) has the molecular formula C31H38N6O5S2 and a molecular weight of 638.82 g/mol. Its IUPAC name is N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
• PubChem CID: 122428065
• Molecular Formula: C31H38N6O5S2
• Molecular Weight: 638.82 g/mol
• Exact Mass: 638.23
• IUPAC Name: N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)csc23)cc1NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H38N6O5S2/c1-31(2,38)23-9-11-36(12-10-23)19-22-20-43-28-26(33-30(34-27(22)28)37-13-15-42-16-14-37)21-17-25(29(41-3)32-18-21)35-44(39,40)24-7-5-4-6-8-24/h4-8,17-18,20,23,35,38H,9-16,19H2,1-3H3
• InChIKey: ZXUNHMCRCKRWFL-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 130.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.82
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

The IUPAC name of N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (CID 122428065) is N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)csc23)cc1NS(=O)(=O)c1ccccc1.

What is the InChIKey of N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

The InChIKey is ZXUNHMCRCKRWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O5S2/c1-31(2,38)23-9-11-36(12-10-23)19-22-20-43-28-26(33-30(34-27(22)28)37-13-15-42-16-14-37)21-17-25(29(41-3)32-18-21)35-44(39,40)24-7-5-4-6-8-24/h4-8,17-18,20,23,35,38H,9-16,19H2,1-3H3.

What are the key properties of N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide has a molecular weight of 638.82 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 122428065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).