N-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide

C22H25N5O3S — CID 46882592

IUPACN-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(O)CC4)cc3)n2)cc1
InChIInChI=1S/C22H25N5O3S/c1-31(29,30)26-18-4-2-16(3-5-18)21-10-13-23-22(25-21)24-17-6-8-19(9-7-17)27-14-11-20(28)12-15-27/h2-10,13,20,26,28H,11-12,14-15H2,1H3,(H,23,24,25)
InChIKeySNCROWOTWGUING-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.22
Rot. Bonds6

About N-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide

N-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (PubChem CID 46882592) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
PubChem CID46882592
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(O)CC4)cc3)n2)cc1
InChIInChI=1S/C22H25N5O3S/c1-31(29,30)26-18-4-2-16(3-5-18)21-10-13-23-22(25-21)24-17-6-8-19(9-7-17)27-14-11-20(28)12-15-27/h2-10,13,20,26,28H,11-12,14-15H2,1H3,(H,23,24,25)
InChIKeySNCROWOTWGUING-UHFFFAOYSA-N
XLogP3.22
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (CID 46882592) is N-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(O)CC4)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is SNCROWOTWGUING-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-31(29,30)26-18-4-2-16(3-5-18)21-10-13-23-22(25-21)24-17-6-8-19(9-7-17)27-14-11-20(28)12-15-27/h2-10,13,20,26,28H,11-12,14-15H2,1H3,(H,23,24,25).
What are the key properties of N-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
N-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 439.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 46882592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).