3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde

C13H9N3O — CID 78341182

IUPAC3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde
SMILESO=Cc1cccc(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C13H9N3O/c17-7-9-2-1-3-10(6-9)12-11-4-5-14-13(11)16-8-15-12/h1-8H,(H,14,15,16)
InChIKeyZRVAIKKEVPLIMA-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.44
Rot. Bonds2

About 3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde

3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde (PubChem CID 78341182) has the molecular formula C13H9N3O and a molecular weight of 223.24 g/mol. Its IUPAC name is 3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde
PubChem CID78341182
Molecular FormulaC13H9N3O
Molecular Weight223.24 g/mol
Exact Mass223.07
IUPAC Name3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde
SMILESO=Cc1cccc(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C13H9N3O/c17-7-9-2-1-3-10(6-9)12-11-4-5-14-13(11)16-8-15-12/h1-8H,(H,14,15,16)
InChIKeyZRVAIKKEVPLIMA-UHFFFAOYSA-N
XLogP2.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Y-39983
CID 11507964
1H-Pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 5372812
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11557879
5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-carboxamide
CID 24809764
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 69183822
N-[3-(7H-Pyrrolo[2,3-D]pyrimidin-4-YL)phenyl]-2-propenamide
CID 132277003
4-(7H-purin-6-ylamino)benzamide
CID 5047828
2-[(2-{[4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218594
2-[(2-{[4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)-2-(trifluoromethyl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218596
7-Amino-2-Tert-Butyl-4-(1h-Pyrrol-2-Yl)pyrido[2,3-D]pyrimidine-6-Carboxamide
CID 91936948

Frequently Asked Questions

What is the IUPAC name of 3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde?
The IUPAC name of 3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde (CID 78341182) is 3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde.
What is the SMILES notation for 3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde?
The canonical SMILES for 3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde is O=Cc1cccc(-c2ncnc3[nH]ccc23)c1.
What is the InChIKey of 3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde?
The InChIKey is ZRVAIKKEVPLIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O/c17-7-9-2-1-3-10(6-9)12-11-4-5-14-13(11)16-8-15-12/h1-8H,(H,14,15,16).
What are the key properties of 3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde?
3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde has a molecular weight of 223.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde is sourced from PubChem (CID 78341182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).