2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C28H27F2N5O4S — CID 69134946

IUPAC2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2cc(-c3ccc(OCCN4CCOCC4)cc3)ncn2)cc1)c1c(F)cccc1F
InChIInChI=1S/C28H27F2N5O4S/c29-24-2-1-3-25(30)28(24)40(36,37)34-22-8-6-21(7-9-22)33-27-18-26(31-19-32-27)20-4-10-23(11-5-20)39-17-14-35-12-15-38-16-13-35/h1-11,18-19,34H,12-17H2,(H,31,32,33)
InChIKeyWFCUOQFPZXRADB-UHFFFAOYSA-N
MW567.62 g/mol
LogP4.68
Rot. Bonds10

About 2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69134946) has the molecular formula C28H27F2N5O4S and a molecular weight of 567.62 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID69134946
Molecular FormulaC28H27F2N5O4S
Molecular Weight567.62 g/mol
Exact Mass567.18
IUPAC Name2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2cc(-c3ccc(OCCN4CCOCC4)cc3)ncn2)cc1)c1c(F)cccc1F
InChIInChI=1S/C28H27F2N5O4S/c29-24-2-1-3-25(30)28(24)40(36,37)34-22-8-6-21(7-9-22)33-27-18-26(31-19-32-27)20-4-10-23(11-5-20)39-17-14-35-12-15-38-16-13-35/h1-11,18-19,34H,12-17H2,(H,31,32,33)
InChIKeyWFCUOQFPZXRADB-UHFFFAOYSA-N
XLogP4.68
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135627
4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134957
2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid
CID 69135898
2,6-difluoro-N-[4-[[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69136465
4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135836
N-(3-morpholin-4-ylpropyl)-3-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 50783731
2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134910
N-[4-(morpholin-4-ylmethyl)phenyl]-6-phenylpyrimidin-4-amine
CID 108773217
6-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 117094011
4-[2-[4-(3-fluoro-4-methylphenyl)phenoxy]ethyl]morpholine
CID 123641546
2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69136508
4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134956

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69134946) is 2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Nc2cc(-c3ccc(OCCN4CCOCC4)cc3)ncn2)cc1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is WFCUOQFPZXRADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O4S/c29-24-2-1-3-25(30)28(24)40(36,37)34-22-8-6-21(7-9-22)33-27-18-26(31-19-32-27)20-4-10-23(11-5-20)39-17-14-35-12-15-38-16-13-35/h1-11,18-19,34H,12-17H2,(H,31,32,33).
What are the key properties of 2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 567.62 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69134946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).