4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

C27H22N6 — CID 166626394

IUPAC4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cccc3cc[nH]c23)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C27H22N6/c1-17-14-21(23-5-3-4-20-10-12-29-26(20)23)15-18(2)25(17)32-24-11-13-30-27(33-24)31-22-8-6-19(16-28)7-9-22/h3-15,29H,1-2H3,(H2,30,31,32,33)
InChIKeyUCDOKFQRUXGNKD-UHFFFAOYSA-N
MW430.52 g/mol
LogP6.60
Rot. Bonds5

About 4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 166626394) has the molecular formula C27H22N6 and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID166626394
Molecular FormulaC27H22N6
Molecular Weight430.52 g/mol
Exact Mass430.19
IUPAC Name4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cccc3cc[nH]c23)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C27H22N6/c1-17-14-21(23-5-3-4-20-10-12-29-26(20)23)15-18(2)25(17)32-24-11-13-30-27(33-24)31-22-8-6-19(16-28)7-9-22/h3-15,29H,1-2H3,(H2,30,31,32,33)
InChIKeyUCDOKFQRUXGNKD-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 166626394) is 4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2cccc3cc[nH]c23)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UCDOKFQRUXGNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6/c1-17-14-21(23-5-3-4-20-10-12-29-26(20)23)15-18(2)25(17)32-24-11-13-30-27(33-24)31-22-8-6-19(16-28)7-9-22/h3-15,29H,1-2H3,(H2,30,31,32,33).
What are the key properties of 4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(1H-indol-7-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-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 166626394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).