4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde

C19H14N4O2 — CID 175988865

IUPAC4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde
SMILESO=Cc1nc(Nc2ccc(Oc3ccccc3)cc2)c2cc[nH]c2n1
InChIInChI=1S/C19H14N4O2/c24-12-17-22-18-16(10-11-20-18)19(23-17)21-13-6-8-15(9-7-13)25-14-4-2-1-3-5-14/h1-12H,(H2,20,21,22,23)
InChIKeyFHLNGBZKIQMDPA-UHFFFAOYSA-N
MW330.35 g/mol
LogP4.31
Rot. Bonds5

About 4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde

4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde (PubChem CID 175988865) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde
PubChem CID175988865
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde
SMILESO=Cc1nc(Nc2ccc(Oc3ccccc3)cc2)c2cc[nH]c2n1
InChIInChI=1S/C19H14N4O2/c24-12-17-22-18-16(10-11-20-18)19(23-17)21-13-6-8-15(9-7-13)25-14-4-2-1-3-5-14/h1-12H,(H2,20,21,22,23)
InChIKeyFHLNGBZKIQMDPA-UHFFFAOYSA-N
XLogP4.31
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde?
The IUPAC name of 4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde (CID 175988865) is 4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde is O=Cc1nc(Nc2ccc(Oc3ccccc3)cc2)c2cc[nH]c2n1.
What is the InChIKey of 4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde?
The InChIKey is FHLNGBZKIQMDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2/c24-12-17-22-18-16(10-11-20-18)19(23-17)21-13-6-8-15(9-7-13)25-14-4-2-1-3-5-14/h1-12H,(H2,20,21,22,23).
What are the key properties of 4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde?
4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde has a molecular weight of 330.35 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 175988865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).