N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

C26H33N7O5S2 — CID 122428091

About N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 122428091) has the molecular formula C26H33N7O5S2 and a molecular weight of 587.73 g/mol. Its IUPAC name is N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
• PubChem CID: 122428091
• Molecular Formula: C26H33N7O5S2
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.20
• IUPAC Name: N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CC5CC4CN5C4COC4)csc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C26H33N7O5S2/c1-36-25-21(30-40(2,34)35)7-16(9-27-25)22-24-23(29-26(28-22)31-3-5-37-6-4-31)17(15-39-24)10-32-11-19-8-18(32)12-33(19)20-13-38-14-20/h7,9,15,18-20,30H,3-6,8,10-14H2,1-2H3
• InChIKey: LYZZQVHCLUOBHV-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (CID 122428091) is N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CC5CC4CN5C4COC4)csc23)cc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

The InChIKey is LYZZQVHCLUOBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O5S2/c1-36-25-21(30-40(2,34)35)7-16(9-27-25)22-24-23(29-26(28-22)31-3-5-37-6-4-31)17(15-39-24)10-32-11-19-8-18(32)12-33(19)20-13-38-14-20/h7,9,15,18-20,30H,3-6,8,10-14H2,1-2H3.

What are the key properties of N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 587.73 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[2-morpholin-4-yl-7-[[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122428091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).