3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile

C22H19N5O3 — CID 11338577

IUPAC3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C#N)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H19N5O3/c1-28-18-10-16(11-19(29-2)20(18)30-3)25-22-24-13-15-7-8-27(21(15)26-22)17-6-4-5-14(9-17)12-23/h4-11,13H,1-3H3,(H,24,25,26)
InChIKeyURCUHTGBZHTITR-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.06
Rot. Bonds6

About 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile

3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile (PubChem CID 11338577) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile
PubChem CID11338577
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C#N)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H19N5O3/c1-28-18-10-16(11-19(29-2)20(18)30-3)25-22-24-13-15-7-8-27(21(15)26-22)17-6-4-5-14(9-17)12-23/h4-11,13H,1-3H3,(H,24,25,26)
InChIKeyURCUHTGBZHTITR-UHFFFAOYSA-N
XLogP4.06
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile (CID 11338577) is 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile is COc1cc(Nc2ncc3ccn(-c4cccc(C#N)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile?
The InChIKey is URCUHTGBZHTITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-28-18-10-16(11-19(29-2)20(18)30-3)25-22-24-13-15-7-8-27(21(15)26-22)17-6-4-5-14(9-17)12-23/h4-11,13H,1-3H3,(H,24,25,26).
What are the key properties of 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile?
3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 401.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 11338577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).