5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile

C24H18N6O — CID 5270801

IUPAC5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile
SMILESCc1cc(-c2ccc(C#N)o2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H18N6O/c1-15-11-18(21-8-7-20(14-26)31-21)12-16(2)23(15)29-22-9-10-27-24(30-22)28-19-5-3-17(13-25)4-6-19/h3-12H,1-2H3,(H2,27,28,29,30)
InChIKeyFHAXYWOKFQRSHK-UHFFFAOYSA-N
MW406.45 g/mol
LogP5.58
Rot. Bonds5

About 5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile

5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile (PubChem CID 5270801) has the molecular formula C24H18N6O and a molecular weight of 406.45 g/mol. Its IUPAC name is 5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile
PubChem CID5270801
Molecular FormulaC24H18N6O
Molecular Weight406.45 g/mol
Exact Mass406.15
IUPAC Name5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile
SMILESCc1cc(-c2ccc(C#N)o2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H18N6O/c1-15-11-18(21-8-7-20(14-26)31-21)12-16(2)23(15)29-22-9-10-27-24(30-22)28-19-5-3-17(13-25)4-6-19/h3-12H,1-2H3,(H2,27,28,29,30)
InChIKeyFHAXYWOKFQRSHK-UHFFFAOYSA-N
XLogP5.58
TPSA110.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile 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 5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile?
The IUPAC name of 5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile (CID 5270801) is 5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile?
The canonical SMILES for 5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile is Cc1cc(-c2ccc(C#N)o2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile?
The InChIKey is FHAXYWOKFQRSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O/c1-15-11-18(21-8-7-20(14-26)31-21)12-16(2)23(15)29-22-9-10-27-24(30-22)28-19-5-3-17(13-25)4-6-19/h3-12H,1-2H3,(H2,27,28,29,30).
What are the key properties of 5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile?
5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile has a molecular weight of 406.45 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]furan-2-carbonitrile is sourced from PubChem (CID 5270801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).