N-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide

C37H48ClN7O2 — CID 123646862

IUPACN-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide
SMILESCC1(C)CC(N)CC(C)(CCCC2(C)CC(NC(=O)c3ccc(Oc4cccc(-c5ccncn5)c4C#N)c(Cl)c3)CC(C)(C)N2)N1
InChIInChI=1S/C37H48ClN7O2/c1-34(2)18-25(40)19-36(5,44-34)14-8-15-37(6)21-26(20-35(3,4)45-37)43-33(46)24-11-12-32(29(38)17-24)47-31-10-7-9-27(28(31)22-39)30-13-16-41-23-42-30/h7,9-13,16-17,23,25-26,44-45H,8,14-15,18-21,40H2,1-6H3,(H,43,46)
InChIKeyFEPPDLZVSWIGAO-UHFFFAOYSA-N
MW658.29 g/mol
LogP6.90
Rot. Bonds9

About N-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide

N-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide (PubChem CID 123646862) has the molecular formula C37H48ClN7O2 and a molecular weight of 658.29 g/mol. Its IUPAC name is N-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide.

Molecular Properties

Compound NameN-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide
PubChem CID123646862
Molecular FormulaC37H48ClN7O2
Molecular Weight658.29 g/mol
Exact Mass657.36
IUPAC NameN-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide
SMILESCC1(C)CC(N)CC(C)(CCCC2(C)CC(NC(=O)c3ccc(Oc4cccc(-c5ccncn5)c4C#N)c(Cl)c3)CC(C)(C)N2)N1
InChIInChI=1S/C37H48ClN7O2/c1-34(2)18-25(40)19-36(5,44-34)14-8-15-37(6)21-26(20-35(3,4)45-37)43-33(46)24-11-12-32(29(38)17-24)47-31-10-7-9-27(28(31)22-39)30-13-16-41-23-42-30/h7,9-13,16-17,23,25-26,44-45H,8,14-15,18-21,40H2,1-6H3,(H,43,46)
InChIKeyFEPPDLZVSWIGAO-UHFFFAOYSA-N
XLogP6.90
TPSA137.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.29
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide 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-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide?
The IUPAC name of N-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide (CID 123646862) is N-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide.
What is the SMILES notation for N-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide?
The canonical SMILES for N-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide is CC1(C)CC(N)CC(C)(CCCC2(C)CC(NC(=O)c3ccc(Oc4cccc(-c5ccncn5)c4C#N)c(Cl)c3)CC(C)(C)N2)N1.
What is the InChIKey of N-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide?
The InChIKey is FEPPDLZVSWIGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48ClN7O2/c1-34(2)18-25(40)19-36(5,44-34)14-8-15-37(6)21-26(20-35(3,4)45-37)43-33(46)24-11-12-32(29(38)17-24)47-31-10-7-9-27(28(31)22-39)30-13-16-41-23-42-30/h7,9-13,16-17,23,25-26,44-45H,8,14-15,18-21,40H2,1-6H3,(H,43,46).
What are the key properties of N-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide?
N-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide has a molecular weight of 658.29 g/mol, XLogP of 6.90, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-amino-2,6,6-trimethylpiperidin-2-yl)propyl]-2,6,6-trimethylpiperidin-4-yl]-3-chloro-4-(2-cyano-3-pyrimidin-4-ylphenoxy)benzamide is sourced from PubChem (CID 123646862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).