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

C30H30N6O2S — CID 155529828

IUPAC4-[[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(Cc3ccc(C(N)=O)cc3)CC2)nc2sccc12
InChIInChI=1S/C30H30N6O2S/c1-19-16-22(4-3-12-31)17-20(2)26(19)38-28-25-11-15-39-29(25)35-30(34-28)33-24-9-13-36(14-10-24)18-21-5-7-23(8-6-21)27(32)37/h3-8,11,15-17,24H,9-10,13-14,18H2,1-2H3,(H2,32,37)(H,33,34,35)/b4-3+
InChIKeyRWROPTWOQWQWBT-ONEGZZNKSA-N
MW538.68 g/mol
LogP5.81
Rot. Bonds8

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

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 155529828) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 4-[[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 Name4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID155529828
Molecular FormulaC30H30N6O2S
Molecular Weight538.68 g/mol
Exact Mass538.22
IUPAC Name4-[[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(Cc3ccc(C(N)=O)cc3)CC2)nc2sccc12
InChIInChI=1S/C30H30N6O2S/c1-19-16-22(4-3-12-31)17-20(2)26(19)38-28-25-11-15-39-29(25)35-30(34-28)33-24-9-13-36(14-10-24)18-21-5-7-23(8-6-21)27(32)37/h3-8,11,15-17,24H,9-10,13-14,18H2,1-2H3,(H2,32,37)(H,33,34,35)/b4-3+
InChIKeyRWROPTWOQWQWBT-ONEGZZNKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[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 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 155529828) is 4-[[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 4-[[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 4-[[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(Cc3ccc(C(N)=O)cc3)CC2)nc2sccc12.
What is the InChIKey of 4-[[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 RWROPTWOQWQWBT-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H30N6O2S/c1-19-16-22(4-3-12-31)17-20(2)26(19)38-28-25-11-15-39-29(25)35-30(34-28)33-24-9-13-36(14-10-24)18-21-5-7-23(8-6-21)27(32)37/h3-8,11,15-17,24H,9-10,13-14,18H2,1-2H3,(H2,32,37)(H,33,34,35)/b4-3+.
What are the key properties of 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
4-[[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 4-[[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 155529828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).