4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile

C28H26FN5 — CID 142287756

IUPAC4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile
SMILESCc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)cc(-c4ccc(C#N)cc4)n3)c2c1
InChIInChI=1S/C28H26FN5/c1-16-10-21-22(15-31-27(21)23(29)11-16)28-33-25(20-8-4-18(14-30)5-9-20)13-26(34-28)32-24-12-17-2-6-19(24)7-3-17/h4-5,8-11,13,15,17,19,24,31H,2-3,6-7,12H2,1H3,(H,32,33,34)
InChIKeyMICXVTKYWYJEPM-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.60
Rot. Bonds4

About 4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile

4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 142287756) has the molecular formula C28H26FN5 and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile
PubChem CID142287756
Molecular FormulaC28H26FN5
Molecular Weight451.55 g/mol
Exact Mass451.22
IUPAC Name4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile
SMILESCc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)cc(-c4ccc(C#N)cc4)n3)c2c1
InChIInChI=1S/C28H26FN5/c1-16-10-21-22(15-31-27(21)23(29)11-16)28-33-25(20-8-4-18(14-30)5-9-20)13-26(34-28)32-24-12-17-2-6-19(24)7-3-17/h4-5,8-11,13,15,17,19,24,31H,2-3,6-7,12H2,1H3,(H,32,33,34)
InChIKeyMICXVTKYWYJEPM-UHFFFAOYSA-N
XLogP6.60
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile (CID 142287756) is 4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile is Cc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)cc(-c4ccc(C#N)cc4)n3)c2c1.
What is the InChIKey of 4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile?
The InChIKey is MICXVTKYWYJEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5/c1-16-10-21-22(15-31-27(21)23(29)11-16)28-33-25(20-8-4-18(14-30)5-9-20)13-26(34-28)32-24-12-17-2-6-19(24)7-3-17/h4-5,8-11,13,15,17,19,24,31H,2-3,6-7,12H2,1H3,(H,32,33,34).
What are the key properties of 4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile?
4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile has a molecular weight of 451.55 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 142287756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).