5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C24H29FN6O2S — CID 68874071

IUPAC5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(NC3CN(Cc4ccccc4)CCC3C)n2)cc1S(N)(=O)=O
InChIInChI=1S/C24H29FN6O2S/c1-16-10-11-31(14-18-6-4-3-5-7-18)15-21(16)29-23-20(25)13-27-24(30-23)28-19-9-8-17(2)22(12-19)34(26,32)33/h3-9,12-13,16,21H,10-11,14-15H2,1-2H3,(H2,26,32,33)(H2,27,28,29,30)
InChIKeySWHANAZBGIBCBT-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.64
Rot. Bonds7

About 5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 68874071) has the molecular formula C24H29FN6O2S and a molecular weight of 484.60 g/mol. Its IUPAC name is 5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID68874071
Molecular FormulaC24H29FN6O2S
Molecular Weight484.60 g/mol
Exact Mass484.21
IUPAC Name5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(NC3CN(Cc4ccccc4)CCC3C)n2)cc1S(N)(=O)=O
InChIInChI=1S/C24H29FN6O2S/c1-16-10-11-31(14-18-6-4-3-5-7-18)15-21(16)29-23-20(25)13-27-24(30-23)28-19-9-8-17(2)22(12-19)34(26,32)33/h3-9,12-13,16,21H,10-11,14-15H2,1-2H3,(H2,26,32,33)(H2,27,28,29,30)
InChIKeySWHANAZBGIBCBT-UHFFFAOYSA-N
XLogP3.64
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 68874071) is 5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(NC3CN(Cc4ccccc4)CCC3C)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is SWHANAZBGIBCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2S/c1-16-10-11-31(14-18-6-4-3-5-7-18)15-21(16)29-23-20(25)13-27-24(30-23)28-19-9-8-17(2)22(12-19)34(26,32)33/h3-9,12-13,16,21H,10-11,14-15H2,1-2H3,(H2,26,32,33)(H2,27,28,29,30).
What are the key properties of 5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 484.60 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1-benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 68874071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).