2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide

C31H33F2N5O3S — CID 69134950

IUPAC2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc(OCCC5CCN(C)CC5)c(F)c4)ncn3)cc2)c(F)c1
InChIInChI=1S/C31H33F2N5O3S/c1-21-3-10-30(27(33)17-21)42(39,40)37-25-7-5-24(6-8-25)36-31-19-28(34-20-35-31)23-4-9-29(26(32)18-23)41-16-13-22-11-14-38(2)15-12-22/h3-10,17-20,22,37H,11-16H2,1-2H3,(H,34,35,36)
InChIKeyGEKMFQOADYTNJP-UHFFFAOYSA-N
MW593.70 g/mol
LogP6.39
Rot. Bonds10

About 2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide

2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide (PubChem CID 69134950) has the molecular formula C31H33F2N5O3S and a molecular weight of 593.70 g/mol. Its IUPAC name is 2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide
PubChem CID69134950
Molecular FormulaC31H33F2N5O3S
Molecular Weight593.70 g/mol
Exact Mass593.23
IUPAC Name2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc(OCCC5CCN(C)CC5)c(F)c4)ncn3)cc2)c(F)c1
InChIInChI=1S/C31H33F2N5O3S/c1-21-3-10-30(27(33)17-21)42(39,40)37-25-7-5-24(6-8-25)36-31-19-28(34-20-35-31)23-4-9-29(26(32)18-23)41-16-13-22-11-14-38(2)15-12-22/h3-10,17-20,22,37H,11-16H2,1-2H3,(H,34,35,36)
InChIKeyGEKMFQOADYTNJP-UHFFFAOYSA-N
XLogP6.39
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134927
2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135721
4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135836
2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69136508
3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid
CID 69136484
N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide
CID 69135880
2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135627
[N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
CID 87710280
N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
CID 69134890
[N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
CID 87710222
2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134946
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide (CID 69134950) is 2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc(OCCC5CCN(C)CC5)c(F)c4)ncn3)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is GEKMFQOADYTNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O3S/c1-21-3-10-30(27(33)17-21)42(39,40)37-25-7-5-24(6-8-25)36-31-19-28(34-20-35-31)23-4-9-29(26(32)18-23)41-16-13-22-11-14-38(2)15-12-22/h3-10,17-20,22,37H,11-16H2,1-2H3,(H,34,35,36).
What are the key properties of 2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide?
2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 593.70 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 69134950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).