N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide

C25H31N5O3S — CID 58603430

IUPACN-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1)C1CCCNC1
InChIInChI=1S/C25H31N5O3S/c1-34(32,33)30(22-6-3-13-26-17-22)18-20-4-2-5-21(16-20)24-12-15-28-25(29-24)27-14-11-19-7-9-23(31)10-8-19/h2,4-5,7-10,12,15-16,22,26,31H,3,6,11,13-14,17-18H2,1H3,(H,27,28,29)
InChIKeyVMLYFGAZSHWKBS-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.02
Rot. Bonds9

About N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide

N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide (PubChem CID 58603430) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
PubChem CID58603430
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC NameN-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1)C1CCCNC1
InChIInChI=1S/C25H31N5O3S/c1-34(32,33)30(22-6-3-13-26-17-22)18-20-4-2-5-21(16-20)24-12-15-28-25(29-24)27-14-11-19-7-9-23(31)10-8-19/h2,4-5,7-10,12,15-16,22,26,31H,3,6,11,13-14,17-18H2,1H3,(H,27,28,29)
InChIKeyVMLYFGAZSHWKBS-UHFFFAOYSA-N
XLogP3.02
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide 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

N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-pyrrolidin-3-ylmethanesulfonamide
CID 58603587
N-[[3-[2-(2-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603675
4-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603578
N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 143078380
3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603371
4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603654
N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
CID 58603458
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-amine
CID 76835885
N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
CID 58199931
2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603601
4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603652
3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 143078412

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide?
The IUPAC name of N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide (CID 58603430) is N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide.
What is the SMILES notation for N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide?
The canonical SMILES for N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide is CS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1)C1CCCNC1.
What is the InChIKey of N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide?
The InChIKey is VMLYFGAZSHWKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-34(32,33)30(22-6-3-13-26-17-22)18-20-4-2-5-21(16-20)24-12-15-28-25(29-24)27-14-11-19-7-9-23(31)10-8-19/h2,4-5,7-10,12,15-16,22,26,31H,3,6,11,13-14,17-18H2,1H3,(H,27,28,29).
What are the key properties of N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide?
N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide has a molecular weight of 481.62 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide is sourced from PubChem (CID 58603430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).