N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide

C17H17BrClN5O3S2 — CID 122432553

About N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide

N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide (PubChem CID 122432553) has the molecular formula C17H17BrClN5O3S2 and a molecular weight of 518.85 g/mol. Its IUPAC name is N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide
• PubChem CID: 122432553
• Molecular Formula: C17H17BrClN5O3S2
• Molecular Weight: 518.85 g/mol
• Exact Mass: 516.96
• IUPAC Name: N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide
• SMILES: Cc1sc2c(-c3cnc(Cl)c(NS(C)(=O)=O)c3)nc(N3CCOCC3)nc2c1Br
• InChI: InChI=1S/C17H17BrClN5O3S2/c1-9-12(18)14-15(28-9)13(21-17(22-14)24-3-5-27-6-4-24)10-7-11(16(19)20-8-10)23-29(2,25)26/h7-8,23H,3-6H2,1-2H3
• InChIKey: AHOYIILBDYLCMB-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.85
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide (CID 122432553) is N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide.

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

The canonical SMILES for N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide is Cc1sc2c(-c3cnc(Cl)c(NS(C)(=O)=O)c3)nc(N3CCOCC3)nc2c1Br.

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

The InChIKey is AHOYIILBDYLCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN5O3S2/c1-9-12(18)14-15(28-9)13(21-17(22-14)24-3-5-27-6-4-24)10-7-11(16(19)20-8-10)23-29(2,25)26/h7-8,23H,3-6H2,1-2H3.

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

N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide has a molecular weight of 518.85 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122432553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).