3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

C30H30N6O2S — CID 155565456

IUPAC3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2sccc12
InChIInChI=1S/C30H30N6O2S/c1-19-15-21(6-4-11-31)16-20(2)26(19)38-28-25-10-14-39-29(25)35-30(34-28)33-24-8-12-36(13-9-24)18-22-5-3-7-23(17-22)27(32)37/h3-7,10,14-17,24H,8-9,12-13,18H2,1-2H3,(H2,32,37)(H,33,34,35)/b6-4+
InChIKeyUGSZNVRYWOXVSO-GQCTYLIASA-N
MW538.68 g/mol
LogP5.81
Rot. Bonds8

About 3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 155565456) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID155565456
Molecular FormulaC30H30N6O2S
Molecular Weight538.68 g/mol
Exact Mass538.22
IUPAC Name3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2sccc12
InChIInChI=1S/C30H30N6O2S/c1-19-15-21(6-4-11-31)16-20(2)26(19)38-28-25-10-14-39-29(25)35-30(34-28)33-24-8-12-36(13-9-24)18-22-5-3-7-23(17-22)27(32)37/h3-7,10,14-17,24H,8-9,12-13,18H2,1-2H3,(H2,32,37)(H,33,34,35)/b6-4+
InChIKeyUGSZNVRYWOXVSO-GQCTYLIASA-N
XLogP5.81
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-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 3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 155565456) is 3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2sccc12.
What is the InChIKey of 3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is UGSZNVRYWOXVSO-GQCTYLIASA-N. The full InChI is InChI=1S/C30H30N6O2S/c1-19-15-21(6-4-11-31)16-20(2)26(19)38-28-25-10-14-39-29(25)35-30(34-28)33-24-8-12-36(13-9-24)18-22-5-3-7-23(17-22)27(32)37/h3-7,10,14-17,24H,8-9,12-13,18H2,1-2H3,(H2,32,37)(H,33,34,35)/b6-4+.
What are the key properties of 3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 538.68 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 155565456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).