4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile

C25H21N5S — CID 25159853

IUPAC4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESCc1[nH]c2c(C)cccc2c1CCNc1ncnc2cc(-c3ccc(C#N)cc3)sc12
InChIInChI=1S/C25H21N5S/c1-15-4-3-5-20-19(16(2)30-23(15)20)10-11-27-25-24-21(28-14-29-25)12-22(31-24)18-8-6-17(13-26)7-9-18/h3-9,12,14,30H,10-11H2,1-2H3,(H,27,28,29)
InChIKeyKOMNGHLESZGBLM-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.98
Rot. Bonds5

About 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile

4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile (PubChem CID 25159853) has the molecular formula C25H21N5S and a molecular weight of 423.55 g/mol. Its IUPAC name is 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile
PubChem CID25159853
Molecular FormulaC25H21N5S
Molecular Weight423.55 g/mol
Exact Mass423.15
IUPAC Name4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESCc1[nH]c2c(C)cccc2c1CCNc1ncnc2cc(-c3ccc(C#N)cc3)sc12
InChIInChI=1S/C25H21N5S/c1-15-4-3-5-20-19(16(2)30-23(15)20)10-11-27-25-24-21(28-14-29-25)12-22(31-24)18-8-6-17(13-26)7-9-18/h3-9,12,14,30H,10-11H2,1-2H3,(H,27,28,29)
InChIKeyKOMNGHLESZGBLM-UHFFFAOYSA-N
XLogP5.98
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-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 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile (CID 25159853) is 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile is Cc1[nH]c2c(C)cccc2c1CCNc1ncnc2cc(-c3ccc(C#N)cc3)sc12.
What is the InChIKey of 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is KOMNGHLESZGBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5S/c1-15-4-3-5-20-19(16(2)30-23(15)20)10-11-27-25-24-21(28-14-29-25)12-22(31-24)18-8-6-17(13-26)7-9-18/h3-9,12,14,30H,10-11H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 423.55 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 25159853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).