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

C27H37N7O5S2 — CID 122432130

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

N-[5-[7-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122432130) has the molecular formula C27H37N7O5S2 and a molecular weight of 603.77 g/mol. Its IUPAC name is N-[5-[7-[[4-(2,2-dimethylpropanoyl)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-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
• PubChem CID: 122432130
• Molecular Formula: C27H37N7O5S2
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.23
• IUPAC Name: N-[5-[7-[[4-(2,2-dimethylpropanoyl)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(C(=O)C(C)(C)C)CC4)csc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C27H37N7O5S2/c1-27(2,3)25(35)33-8-6-32(7-9-33)16-19-17-40-23-21(29-26(30-22(19)23)34-10-12-39-13-11-34)18-14-20(31-41(5,36)37)24(38-4)28-15-18/h14-15,17,31H,6-13,16H2,1-5H3
• InChIKey: WRBAKGLMGJXDAW-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 130.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[[4-(2,2-dimethylpropanoyl)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-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122432130) is N-[5-[7-[[4-(2,2-dimethylpropanoyl)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-(2,2-dimethylpropanoyl)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-(2,2-dimethylpropanoyl)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(C(=O)C(C)(C)C)CC4)csc23)cc1NS(C)(=O)=O.

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

The InChIKey is WRBAKGLMGJXDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O5S2/c1-27(2,3)25(35)33-8-6-32(7-9-33)16-19-17-40-23-21(29-26(30-22(19)23)34-10-12-39-13-11-34)18-14-20(31-41(5,36)37)24(38-4)28-15-18/h14-15,17,31H,6-13,16H2,1-5H3.

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

N-[5-[7-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 603.77 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122432130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).