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

C24H24N4O5 — CID 11224674

IUPAC3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C24H24N4O5/c1-31-19-12-17(13-20(32-2)22(19)33-3)26-24-25-14-16-9-10-28(23(16)27-24)18-6-4-5-15(11-18)7-8-21(29)30/h4-6,9-14H,7-8H2,1-3H3,(H,29,30)(H,25,26,27)
InChIKeyZQPPIZSRCQGMRA-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.21
Rot. Bonds9

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

3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 11224674) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid
PubChem CID11224674
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C24H24N4O5/c1-31-19-12-17(13-20(32-2)22(19)33-3)26-24-25-14-16-9-10-28(23(16)27-24)18-6-4-5-15(11-18)7-8-21(29)30/h4-6,9-14H,7-8H2,1-3H3,(H,29,30)(H,25,26,27)
InChIKeyZQPPIZSRCQGMRA-UHFFFAOYSA-N
XLogP4.21
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 11224674) is 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid is COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)O)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid?
The InChIKey is ZQPPIZSRCQGMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-31-19-12-17(13-20(32-2)22(19)33-3)26-24-25-14-16-9-10-28(23(16)27-24)18-6-4-5-15(11-18)7-8-21(29)30/h4-6,9-14H,7-8H2,1-3H3,(H,29,30)(H,25,26,27).
What are the key properties of 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid?
3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 448.48 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 11224674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).