N-[5-[7-[[4-(2,6-dimethyloxan-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C29H41N7O5S2 — CID 122428167

About N-[5-[7-[[4-(2,6-dimethyloxan-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[7-[[4-(2,6-dimethyloxan-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122428167) has the molecular formula C29H41N7O5S2 and a molecular weight of 631.83 g/mol. Its IUPAC name is N-[5-[7-[[4-(2,6-dimethyloxan-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[7-[[4-(2,6-dimethyloxan-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
• PubChem CID: 122428167
• Molecular Formula: C29H41N7O5S2
• Molecular Weight: 631.83 g/mol
• Exact Mass: 631.26
• IUPAC Name: N-[5-[7-[[4-(2,6-dimethyloxan-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C5CC(C)OC(C)C5)CC4)csc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C29H41N7O5S2/c1-19-13-23(14-20(2)41-19)35-7-5-34(6-8-35)17-22-18-42-27-25(31-29(32-26(22)27)36-9-11-40-12-10-36)21-15-24(33-43(4,37)38)28(39-3)30-16-21/h15-16,18-20,23,33H,5-14,17H2,1-4H3
• InChIKey: AFJZMSKHERIWHC-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.83
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[5-[7-[[4-(2,6-dimethyloxan-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122428167) is N-[5-[7-[[4-(2,6-dimethyloxan-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

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

The canonical SMILES for N-[5-[7-[[4-(2,6-dimethyloxan-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C5CC(C)OC(C)C5)CC4)csc23)cc1NS(C)(=O)=O.

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

The InChIKey is AFJZMSKHERIWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O5S2/c1-19-13-23(14-20(2)41-19)35-7-5-34(6-8-35)17-22-18-42-27-25(31-29(32-26(22)27)36-9-11-40-12-10-36)21-15-24(33-43(4,37)38)28(39-3)30-16-21/h15-16,18-20,23,33H,5-14,17H2,1-4H3.

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

N-[5-[7-[[4-(2,6-dimethyloxan-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 631.83 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[[4-(2,6-dimethyloxan-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122428167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).