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

C23H22N4O5 — CID 11669227

IUPACmethyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21
InChIInChI=1S/C23H22N4O5/c1-29-18-11-15(12-19(30-2)20(18)31-3)25-23-24-13-14-9-10-27(21(14)26-23)17-8-6-5-7-16(17)22(28)32-4/h5-13H,1-4H3,(H,24,25,26)
InChIKeyOVQBGDVXEXINLO-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.98
Rot. Bonds7

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

methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate (PubChem CID 11669227) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate
PubChem CID11669227
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Namemethyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21
InChIInChI=1S/C23H22N4O5/c1-29-18-11-15(12-19(30-2)20(18)31-3)25-23-24-13-14-9-10-27(21(14)26-23)17-8-6-5-7-16(17)22(28)32-4/h5-13H,1-4H3,(H,24,25,26)
InChIKeyOVQBGDVXEXINLO-UHFFFAOYSA-N
XLogP3.98
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate?
The IUPAC name of methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate (CID 11669227) is methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate.
What is the SMILES notation for methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate?
The canonical SMILES for methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate is COC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21.
What is the InChIKey of methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate?
The InChIKey is OVQBGDVXEXINLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-29-18-11-15(12-19(30-2)20(18)31-3)25-23-24-13-14-9-10-27(21(14)26-23)17-8-6-5-7-16(17)22(28)32-4/h5-13H,1-4H3,(H,24,25,26).
What are the key properties of methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate?
methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate has a molecular weight of 434.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 11669227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).