N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide

C23H26FN5O3S — CID 71229104

IUPACN-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCCc1ncnc(N2CCC(O)CC2)c1-c1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H26FN5O3S/c1-3-20-22(23(27-14-26-20)29-10-8-18(30)9-11-29)16-12-21(15(2)25-13-16)28-33(31,32)19-6-4-17(24)5-7-19/h4-7,12-14,18,28,30H,3,8-11H2,1-2H3
InChIKeyVIJOKCUILJUBBT-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.31
Rot. Bonds6

About N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 71229104) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID71229104
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC NameN-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCCc1ncnc(N2CCC(O)CC2)c1-c1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H26FN5O3S/c1-3-20-22(23(27-14-26-20)29-10-8-18(30)9-11-29)16-12-21(15(2)25-13-16)28-33(31,32)19-6-4-17(24)5-7-19/h4-7,12-14,18,28,30H,3,8-11H2,1-2H3
InChIKeyVIJOKCUILJUBBT-UHFFFAOYSA-N
XLogP3.31
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 71229104) is N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide is CCc1ncnc(N2CCC(O)CC2)c1-c1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is VIJOKCUILJUBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-3-20-22(23(27-14-26-20)29-10-8-18(30)9-11-29)16-12-21(15(2)25-13-16)28-33(31,32)19-6-4-17(24)5-7-19/h4-7,12-14,18,28,30H,3,8-11H2,1-2H3.
What are the key properties of N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 471.56 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 71229104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).