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

C17H17BrClN5O3S2 — CID 122432553

IUPACN-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide
SMILESCc1sc2c(-c3cnc(Cl)c(NS(C)(=O)=O)c3)nc(N3CCOCC3)nc2c1Br
InChIInChI=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
InChIKeyAHOYIILBDYLCMB-UHFFFAOYSA-N
MW518.85 g/mol
LogP3.69
Rot. Bonds4

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 NameN-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide
PubChem CID122432553
Molecular FormulaC17H17BrClN5O3S2
Molecular Weight518.85 g/mol
Exact Mass516.96
IUPAC NameN-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide
SMILESCc1sc2c(-c3cnc(Cl)c(NS(C)(=O)=O)c3)nc(N3CCOCC3)nc2c1Br
InChIInChI=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
InChIKeyAHOYIILBDYLCMB-UHFFFAOYSA-N
XLogP3.69
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.85
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).