2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide

C33H34Br2N10O5S3 — CID 135295355

IUPAC2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)cc1NS(=O)(=O)CCC1CN(c2nc(-n3cc(C)nc3C)c3scc(Br)c3n2)CCO1
InChIInChI=1S/C33H34Br2N10O5S3/c1-18-14-45(19(2)37-18)30-29-27(23(35)17-52-29)40-33(41-30)44-7-10-50-21(15-44)4-11-53(46,47)42-24-12-20(13-36-31(24)48-3)25-28-26(22(34)16-51-28)39-32(38-25)43-5-8-49-9-6-43/h12-14,16-17,21,42H,4-11,15H2,1-3H3
InChIKeyYYEQMJFEJYAVEI-UHFFFAOYSA-N
MW906.71 g/mol
LogP5.97
Rot. Bonds10

About 2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide

2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide (PubChem CID 135295355) has the molecular formula C33H34Br2N10O5S3 and a molecular weight of 906.71 g/mol. Its IUPAC name is 2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide
PubChem CID135295355
Molecular FormulaC33H34Br2N10O5S3
Molecular Weight906.71 g/mol
Exact Mass904.02
IUPAC Name2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)cc1NS(=O)(=O)CCC1CN(c2nc(-n3cc(C)nc3C)c3scc(Br)c3n2)CCO1
InChIInChI=1S/C33H34Br2N10O5S3/c1-18-14-45(19(2)37-18)30-29-27(23(35)17-52-29)40-33(41-30)44-7-10-50-21(15-44)4-11-53(46,47)42-24-12-20(13-36-31(24)48-3)25-28-26(22(34)16-51-28)39-32(38-25)43-5-8-49-9-6-43/h12-14,16-17,21,42H,4-11,15H2,1-3H3
InChIKeyYYEQMJFEJYAVEI-UHFFFAOYSA-N
XLogP5.97
TPSA162.61 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.71
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide?
The IUPAC name of 2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide (CID 135295355) is 2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide.
What is the SMILES notation for 2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide?
The canonical SMILES for 2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)cc1NS(=O)(=O)CCC1CN(c2nc(-n3cc(C)nc3C)c3scc(Br)c3n2)CCO1.
What is the InChIKey of 2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide?
The InChIKey is YYEQMJFEJYAVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Br2N10O5S3/c1-18-14-45(19(2)37-18)30-29-27(23(35)17-52-29)40-33(41-30)44-7-10-50-21(15-44)4-11-53(46,47)42-24-12-20(13-36-31(24)48-3)25-28-26(22(34)16-51-28)39-32(38-25)43-5-8-49-9-6-43/h12-14,16-17,21,42H,4-11,15H2,1-3H3.
What are the key properties of 2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide?
2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide has a molecular weight of 906.71 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-bromo-4-(2,4-dimethylimidazol-1-yl)thieno[3,2-d]pyrimidin-2-yl]morpholin-2-yl]-N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 135295355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).