4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

C31H31N7O2 — CID 153078776

IUPAC4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccncc1
InChIInChI=1S/C31H31N7O2/c1-20-15-23(17-32)16-21(2)28(20)40-30-27(24-7-11-34-12-8-24)18-35-31(37-30)36-26-9-13-38(14-10-26)19-22-3-5-25(6-4-22)29(33)39/h3-8,11-12,15-16,18,26H,9-10,13-14,19H2,1-2H3,(H2,33,39)(H,35,36,37)
InChIKeyVMVRZYRSNHFXGE-UHFFFAOYSA-N
MW533.64 g/mol
LogP4.99
Rot. Bonds8

About 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 153078776) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID153078776
Molecular FormulaC31H31N7O2
Molecular Weight533.64 g/mol
Exact Mass533.25
IUPAC Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccncc1
InChIInChI=1S/C31H31N7O2/c1-20-15-23(17-32)16-21(2)28(20)40-30-27(24-7-11-34-12-8-24)18-35-31(37-30)36-26-9-13-38(14-10-26)19-22-3-5-25(6-4-22)29(33)39/h3-8,11-12,15-16,18,26H,9-10,13-14,19H2,1-2H3,(H2,33,39)(H,35,36,37)
InChIKeyVMVRZYRSNHFXGE-UHFFFAOYSA-N
XLogP4.99
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]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 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 153078776) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccncc1.
What is the InChIKey of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is VMVRZYRSNHFXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-20-15-23(17-32)16-21(2)28(20)40-30-27(24-7-11-34-12-8-24)18-35-31(37-30)36-26-9-13-38(14-10-26)19-22-3-5-25(6-4-22)29(33)39/h3-8,11-12,15-16,18,26H,9-10,13-14,19H2,1-2H3,(H2,33,39)(H,35,36,37).
What are the key properties of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 533.64 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 153078776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).