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

C25H30ClN5O3S — CID 59341057

IUPACN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C1CCCNC1
InChIInChI=1S/C25H30ClN5O3S/c1-35(33,34)31(21-6-3-11-27-16-21)17-19-4-2-5-20(14-19)23-10-13-29-25(30-23)28-12-9-18-7-8-24(32)22(26)15-18/h2,4-5,7-8,10,13-15,21,27,32H,3,6,9,11-12,16-17H2,1H3,(H,28,29,30)
InChIKeyBSKRPLHHMOMKCE-UHFFFAOYSA-N
MW516.07 g/mol
LogP3.67
Rot. Bonds9

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

N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide (PubChem CID 59341057) has the molecular formula C25H30ClN5O3S and a molecular weight of 516.07 g/mol. Its IUPAC name is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
PubChem CID59341057
Molecular FormulaC25H30ClN5O3S
Molecular Weight516.07 g/mol
Exact Mass515.18
IUPAC NameN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C1CCCNC1
InChIInChI=1S/C25H30ClN5O3S/c1-35(33,34)31(21-6-3-11-27-16-21)17-19-4-2-5-20(14-19)23-10-13-29-25(30-23)28-12-9-18-7-8-24(32)22(26)15-18/h2,4-5,7-8,10,13-15,21,27,32H,3,6,9,11-12,16-17H2,1H3,(H,28,29,30)
InChIKeyBSKRPLHHMOMKCE-UHFFFAOYSA-N
XLogP3.67
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.07
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[3-[2-[2-(3-chloro-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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide?
The IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide (CID 59341057) is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide.
What is the SMILES notation for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide?
The canonical SMILES for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide is CS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C1CCCNC1.
What is the InChIKey of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide?
The InChIKey is BSKRPLHHMOMKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3S/c1-35(33,34)31(21-6-3-11-27-16-21)17-19-4-2-5-20(14-19)23-10-13-29-25(30-23)28-12-9-18-7-8-24(32)22(26)15-18/h2,4-5,7-8,10,13-15,21,27,32H,3,6,9,11-12,16-17H2,1H3,(H,28,29,30).
What are the key properties of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide?
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide has a molecular weight of 516.07 g/mol, XLogP of 3.67, 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-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide is sourced from PubChem (CID 59341057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).