5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C23H27FN6O3S — CID 130385114

IUPAC5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccccc3OC3CCN(C)CC3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H27FN6O3S/c1-15-7-8-16(13-21(15)34(25,31)32)27-23-26-14-18(24)22(29-23)28-19-5-3-4-6-20(19)33-17-9-11-30(2)12-10-17/h3-8,13-14,17H,9-12H2,1-2H3,(H2,25,31,32)(H2,26,27,28,29)
InChIKeyHXTZTKNJNNXRRK-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.53
Rot. Bonds7

About 5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 130385114) has the molecular formula C23H27FN6O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID130385114
Molecular FormulaC23H27FN6O3S
Molecular Weight486.57 g/mol
Exact Mass486.18
IUPAC Name5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccccc3OC3CCN(C)CC3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H27FN6O3S/c1-15-7-8-16(13-21(15)34(25,31)32)27-23-26-14-18(24)22(29-23)28-19-5-3-4-6-20(19)33-17-9-11-30(2)12-10-17/h3-8,13-14,17H,9-12H2,1-2H3,(H2,25,31,32)(H2,26,27,28,29)
InChIKeyHXTZTKNJNNXRRK-UHFFFAOYSA-N
XLogP3.53
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124990
5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25126992
5-[[4-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124993
5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
CID 15605546
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide
CID 68875268
5-fluoro-2-N-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68668794
5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604613

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 130385114) is 5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccccc3OC3CCN(C)CC3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is HXTZTKNJNNXRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3S/c1-15-7-8-16(13-21(15)34(25,31)32)27-23-26-14-18(24)22(29-23)28-19-5-3-4-6-20(19)33-17-9-11-30(2)12-10-17/h3-8,13-14,17H,9-12H2,1-2H3,(H2,25,31,32)(H2,26,27,28,29).
What are the key properties of 5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 486.57 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-[2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 130385114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).