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

C22H20N4O5 — CID 11362151

IUPAC3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H20N4O5/c1-29-17-10-15(11-18(30-2)19(17)31-3)24-22-23-12-14-7-8-26(20(14)25-22)16-6-4-5-13(9-16)21(27)28/h4-12H,1-3H3,(H,27,28)(H,23,24,25)
InChIKeyJKYYSQBEHFFBDS-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.89
Rot. Bonds7

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

3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 11362151) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
PubChem CID11362151
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H20N4O5/c1-29-17-10-15(11-18(30-2)19(17)31-3)24-22-23-12-14-7-8-26(20(14)25-22)16-6-4-5-13(9-16)21(27)28/h4-12H,1-3H3,(H,27,28)(H,23,24,25)
InChIKeyJKYYSQBEHFFBDS-UHFFFAOYSA-N
XLogP3.89
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
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]benzoic acid?
The IUPAC name of 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (CID 11362151) is 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)O)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The InChIKey is JKYYSQBEHFFBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-29-17-10-15(11-18(30-2)19(17)31-3)24-22-23-12-14-7-8-26(20(14)25-22)16-6-4-5-13(9-16)21(27)28/h4-12H,1-3H3,(H,27,28)(H,23,24,25).
What are the key properties of 3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 420.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 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]benzoic acid is sourced from PubChem (CID 11362151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).