4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid

C26H26N4O4 — CID 69119558

IUPAC4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid
SMILESCC(C)OCn1c(N)nc2c(c(C=Cc3ccc(C(=O)O)cc3)cn2Cc2ccccc2)c1=O
InChIInChI=1S/C26H26N4O4/c1-17(2)34-16-30-24(31)22-21(13-10-18-8-11-20(12-9-18)25(32)33)15-29(23(22)28-26(30)27)14-19-6-4-3-5-7-19/h3-13,15,17H,14,16H2,1-2H3,(H2,27,28)(H,32,33)
InChIKeyPFHAMCRMDJEKJQ-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.08
Rot. Bonds8

About 4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid

4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid (PubChem CID 69119558) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid
PubChem CID69119558
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid
SMILESCC(C)OCn1c(N)nc2c(c(C=Cc3ccc(C(=O)O)cc3)cn2Cc2ccccc2)c1=O
InChIInChI=1S/C26H26N4O4/c1-17(2)34-16-30-24(31)22-21(13-10-18-8-11-20(12-9-18)25(32)33)15-29(23(22)28-26(30)27)14-19-6-4-3-5-7-19/h3-13,15,17H,14,16H2,1-2H3,(H2,27,28)(H,32,33)
InChIKeyPFHAMCRMDJEKJQ-UHFFFAOYSA-N
XLogP4.08
TPSA112.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid (CID 69119558) is 4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid is CC(C)OCn1c(N)nc2c(c(C=Cc3ccc(C(=O)O)cc3)cn2Cc2ccccc2)c1=O.
What is the InChIKey of 4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid?
The InChIKey is PFHAMCRMDJEKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-17(2)34-16-30-24(31)22-21(13-10-18-8-11-20(12-9-18)25(32)33)15-29(23(22)28-26(30)27)14-19-6-4-3-5-7-19/h3-13,15,17H,14,16H2,1-2H3,(H2,27,28)(H,32,33).
What are the key properties of 4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid?
4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid has a molecular weight of 458.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid is sourced from PubChem (CID 69119558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).