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

C27H21N5S — CID 126624548

IUPAC4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cc3ccccc3s2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C27H21N5S/c1-17-13-21(24-15-20-5-3-4-6-23(20)33-24)14-18(2)26(17)31-25-11-12-29-27(32-25)30-22-9-7-19(16-28)8-10-22/h3-15H,1-2H3,(H2,29,30,31,32)
InChIKeyRPXHSQJTDOBBLZ-UHFFFAOYSA-N
MW447.57 g/mol
LogP7.33
Rot. Bonds5

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

4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 126624548) has the molecular formula C27H21N5S and a molecular weight of 447.57 g/mol. Its IUPAC name is 4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID126624548
Molecular FormulaC27H21N5S
Molecular Weight447.57 g/mol
Exact Mass447.15
IUPAC Name4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cc3ccccc3s2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C27H21N5S/c1-17-13-21(24-15-20-5-3-4-6-23(20)33-24)14-18(2)26(17)31-25-11-12-29-27(32-25)30-22-9-7-19(16-28)8-10-22/h3-15H,1-2H3,(H2,29,30,31,32)
InChIKeyRPXHSQJTDOBBLZ-UHFFFAOYSA-N
XLogP7.33
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 126624548) is 4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2cc3ccccc3s2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is RPXHSQJTDOBBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5S/c1-17-13-21(24-15-20-5-3-4-6-23(20)33-24)14-18(2)26(17)31-25-11-12-29-27(32-25)30-22-9-7-19(16-28)8-10-22/h3-15H,1-2H3,(H2,29,30,31,32).
What are the key properties of 4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 447.57 g/mol, XLogP of 7.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(1-benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 126624548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).