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

C23H27N5O3S — CID 71025276

IUPACN-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(CO)CC4)cc3)n2)cc1
InChIInChI=1S/C23H27N5O3S/c1-32(30,31)27-20-4-2-18(3-5-20)22-10-13-24-23(26-22)25-19-6-8-21(9-7-19)28-14-11-17(16-29)12-15-28/h2-10,13,17,27,29H,11-12,14-16H2,1H3,(H,24,25,26)
InChIKeyNAPLDPRMDLWTNL-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.47
Rot. Bonds7

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

N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (PubChem CID 71025276) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
PubChem CID71025276
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(CO)CC4)cc3)n2)cc1
InChIInChI=1S/C23H27N5O3S/c1-32(30,31)27-20-4-2-18(3-5-20)22-10-13-24-23(26-22)25-19-6-8-21(9-7-19)28-14-11-17(16-29)12-15-28/h2-10,13,17,27,29H,11-12,14-16H2,1H3,(H,24,25,26)
InChIKeyNAPLDPRMDLWTNL-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide
CID 171349109
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304825
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51357563
N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 46882470
(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 70315153
(2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69052159
N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
CID 25061682
(2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023726
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide
CID 70313966

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (CID 71025276) is N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(CO)CC4)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is NAPLDPRMDLWTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-32(30,31)27-20-4-2-18(3-5-20)22-10-13-24-23(26-22)25-19-6-8-21(9-7-19)28-14-11-17(16-29)12-15-28/h2-10,13,17,27,29H,11-12,14-16H2,1H3,(H,24,25,26).
What are the key properties of N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 453.57 g/mol, XLogP of 3.47, 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-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 71025276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).