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

C23H27N5O3S — CID 46882541

IUPACN-[4-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCC(O)CC4)cc3)n2)cc1
InChIInChI=1S/C23H27N5O3S/c1-32(30,31)27-20-8-4-18(5-9-20)22-10-13-24-23(26-22)25-19-6-2-17(3-7-19)16-28-14-11-21(29)12-15-28/h2-10,13,21,27,29H,11-12,14-16H2,1H3,(H,24,25,26)
InChIKeyMLIKCBALQRTPFL-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.22
Rot. Bonds7

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

N-[4-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (PubChem CID 46882541) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[4-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
PubChem CID46882541
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[4-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCC(O)CC4)cc3)n2)cc1
InChIInChI=1S/C23H27N5O3S/c1-32(30,31)27-20-8-4-18(5-9-20)22-10-13-24-23(26-22)25-19-6-2-17(3-7-19)16-28-14-11-21(29)12-15-28/h2-10,13,21,27,29H,11-12,14-16H2,1H3,(H,24,25,26)
InChIKeyMLIKCBALQRTPFL-UHFFFAOYSA-N
XLogP3.22
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (CID 46882541) is N-[4-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCC(O)CC4)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is MLIKCBALQRTPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-32(30,31)27-20-8-4-18(5-9-20)22-10-13-24-23(26-22)25-19-6-2-17(3-7-19)16-28-14-11-21(29)12-15-28/h2-10,13,21,27,29H,11-12,14-16H2,1H3,(H,24,25,26).
What are the key properties of N-[4-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
N-[4-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 453.57 g/mol, XLogP of 3.22, 7 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)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 46882541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).