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

C26H33N5O3S — CID 143078380

IUPACN-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCc1cc(CCNc2nccc(-c3cccc(CN(C4CCNCC4)S(C)(=O)=O)c3)n2)ccc1O
InChIInChI=1S/C26H33N5O3S/c1-19-16-20(6-7-25(19)32)8-14-28-26-29-15-11-24(30-26)22-5-3-4-21(17-22)18-31(35(2,33)34)23-9-12-27-13-10-23/h3-7,11,15-17,23,27,32H,8-10,12-14,18H2,1-2H3,(H,28,29,30)
InChIKeyUQWOPLFMPHURDY-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.33
Rot. Bonds9

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

N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 143078380) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
PubChem CID143078380
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC NameN-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCc1cc(CCNc2nccc(-c3cccc(CN(C4CCNCC4)S(C)(=O)=O)c3)n2)ccc1O
InChIInChI=1S/C26H33N5O3S/c1-19-16-20(6-7-25(19)32)8-14-28-26-29-15-11-24(30-26)22-5-3-4-21(17-22)18-31(35(2,33)34)23-9-12-27-13-10-23/h3-7,11,15-17,23,27,32H,8-10,12-14,18H2,1-2H3,(H,28,29,30)
InChIKeyUQWOPLFMPHURDY-UHFFFAOYSA-N
XLogP3.33
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-[2-(2-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603675
N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-pyrrolidin-3-ylmethanesulfonamide
CID 58603587
N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
CID 58603430
2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603601
3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603371
4-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603578
N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
CID 58603458
2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603674
N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine
CID 58603492
4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603654
tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate
CID 58603741
N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 67044724

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (CID 143078380) is N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is Cc1cc(CCNc2nccc(-c3cccc(CN(C4CCNCC4)S(C)(=O)=O)c3)n2)ccc1O.
What is the InChIKey of N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is UQWOPLFMPHURDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-19-16-20(6-7-25(19)32)8-14-28-26-29-15-11-24(30-26)22-5-3-4-21(17-22)18-31(35(2,33)34)23-9-12-27-13-10-23/h3-7,11,15-17,23,27,32H,8-10,12-14,18H2,1-2H3,(H,28,29,30).
What are the key properties of N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 495.65 g/mol, XLogP of 3.33, 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-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 143078380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).