2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile

C29H34N6O2 — CID 155008944

IUPAC2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile
SMILESCOc1cc(-c2cnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3OC)nc2)ccc1C#N
InChIInChI=1S/C29H34N6O2/c1-36-27-16-21(6-7-22(27)18-30)23-19-31-29(32-20-23)33-26-9-8-25(17-28(26)37-2)35-14-10-24(11-15-35)34-12-4-3-5-13-34/h6-9,16-17,19-20,24H,3-5,10-15H2,1-2H3,(H,31,32,33)
InChIKeyDSDVFMJACVGMKU-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.23
Rot. Bonds7

About 2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile

2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile (PubChem CID 155008944) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile
PubChem CID155008944
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile
SMILESCOc1cc(-c2cnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3OC)nc2)ccc1C#N
InChIInChI=1S/C29H34N6O2/c1-36-27-16-21(6-7-22(27)18-30)23-19-31-29(32-20-23)33-26-9-8-25(17-28(26)37-2)35-14-10-24(11-15-35)34-12-4-3-5-13-34/h6-9,16-17,19-20,24H,3-5,10-15H2,1-2H3,(H,31,32,33)
InChIKeyDSDVFMJACVGMKU-UHFFFAOYSA-N
XLogP5.23
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile 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 2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile (CID 155008944) is 2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile is COc1cc(-c2cnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3OC)nc2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile?
The InChIKey is DSDVFMJACVGMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-36-27-16-21(6-7-22(27)18-30)23-19-31-29(32-20-23)33-26-9-8-25(17-28(26)37-2)35-14-10-24(11-15-35)34-12-4-3-5-13-34/h6-9,16-17,19-20,24H,3-5,10-15H2,1-2H3,(H,31,32,33).
What are the key properties of 2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile?
2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile has a molecular weight of 498.63 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 155008944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).