4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

C27H22N6 — CID 166630186

IUPAC4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc3cc[nH]c3c2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C27H22N6/c1-17-13-22(21-6-5-20-9-11-29-24(20)15-21)14-18(2)26(17)32-25-10-12-30-27(33-25)31-23-7-3-19(16-28)4-8-23/h3-15,29H,1-2H3,(H2,30,31,32,33)
InChIKeyBDXKYSUVOVKZKZ-UHFFFAOYSA-N
MW430.52 g/mol
LogP6.60
Rot. Bonds5

About 4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 166630186) has the molecular formula C27H22N6 and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID166630186
Molecular FormulaC27H22N6
Molecular Weight430.52 g/mol
Exact Mass430.19
IUPAC Name4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc3cc[nH]c3c2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C27H22N6/c1-17-13-22(21-6-5-20-9-11-29-24(20)15-21)14-18(2)26(17)32-25-10-12-30-27(33-25)31-23-7-3-19(16-28)4-8-23/h3-15,29H,1-2H3,(H2,30,31,32,33)
InChIKeyBDXKYSUVOVKZKZ-UHFFFAOYSA-N
XLogP6.60
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]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-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 166630186) is 4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2ccc3cc[nH]c3c2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is BDXKYSUVOVKZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6/c1-17-13-22(21-6-5-20-9-11-29-24(20)15-21)14-18(2)26(17)32-25-10-12-30-27(33-25)31-23-7-3-19(16-28)4-8-23/h3-15,29H,1-2H3,(H2,30,31,32,33).
What are the key properties of 4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 430.52 g/mol, XLogP of 6.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(1H-indol-6-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 166630186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).