bis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone

C41H38N8O7S2 — CID 174490691

IUPACbis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C41H38N8O7S2/c50-39(31-1-9-33(10-2-31)44-40-42-19-17-37(46-40)29-5-13-35(14-6-29)57(51,52)48-21-25-55-26-22-48)32-3-11-34(12-4-32)45-41-43-20-18-38(47-41)30-7-15-36(16-8-30)58(53,54)49-23-27-56-28-24-49/h1-20H,21-28H2,(H,42,44,46)(H,43,45,47)
InChIKeyWQIUCLSOUYSQOH-UHFFFAOYSA-N
MW818.94 g/mol
LogP5.36
Rot. Bonds12

About bis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone

bis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 174490691) has the molecular formula C41H38N8O7S2 and a molecular weight of 818.94 g/mol. Its IUPAC name is bis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Namebis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID174490691
Molecular FormulaC41H38N8O7S2
Molecular Weight818.94 g/mol
Exact Mass818.23
IUPAC Namebis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C41H38N8O7S2/c50-39(31-1-9-33(10-2-31)44-40-42-19-17-37(46-40)29-5-13-35(14-6-29)57(51,52)48-21-25-55-26-22-48)32-3-11-34(12-4-32)45-41-43-20-18-38(47-41)30-7-15-36(16-8-30)58(53,54)49-23-27-56-28-24-49/h1-20H,21-28H2,(H,42,44,46)(H,43,45,47)
InChIKeyWQIUCLSOUYSQOH-UHFFFAOYSA-N
XLogP5.36
TPSA185.91 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.94
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of bis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of bis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 174490691) is bis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for bis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for bis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone is O=C(c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of bis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is WQIUCLSOUYSQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N8O7S2/c50-39(31-1-9-33(10-2-31)44-40-42-19-17-37(46-40)29-5-13-35(14-6-29)57(51,52)48-21-25-55-26-22-48)32-3-11-34(12-4-32)45-41-43-20-18-38(47-41)30-7-15-36(16-8-30)58(53,54)49-23-27-56-28-24-49/h1-20H,21-28H2,(H,42,44,46)(H,43,45,47).
What are the key properties of bis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?
bis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 818.94 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[[4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 174490691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).