4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde

C18H13N5O — CID 89220744

IUPAC4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde
SMILESO=Cc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1
InChIInChI=1S/C18H13N5O/c24-11-12-3-5-13(6-4-12)22-18-20-9-7-16(23-18)15-10-21-17-14(15)2-1-8-19-17/h1-11H,(H,19,21)(H,20,22,23)
InChIKeyDJRLSPOMBFITAD-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.58
Rot. Bonds4

About 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde

4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde (PubChem CID 89220744) has the molecular formula C18H13N5O and a molecular weight of 315.34 g/mol. Its IUPAC name is 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde.

Molecular Properties

Compound Name4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde
PubChem CID89220744
Molecular FormulaC18H13N5O
Molecular Weight315.34 g/mol
Exact Mass315.11
IUPAC Name4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde
SMILESO=Cc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1
InChIInChI=1S/C18H13N5O/c24-11-12-3-5-13(6-4-12)22-18-20-9-7-16(23-18)15-10-21-17-14(15)2-1-8-19-17/h1-11H,(H,19,21)(H,20,22,23)
InChIKeyDJRLSPOMBFITAD-UHFFFAOYSA-N
XLogP3.58
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.58
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-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde?
The IUPAC name of 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde (CID 89220744) is 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde.
What is the SMILES notation for 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde?
The canonical SMILES for 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde is O=Cc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1.
What is the InChIKey of 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde?
The InChIKey is DJRLSPOMBFITAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O/c24-11-12-3-5-13(6-4-12)22-18-20-9-7-16(23-18)15-10-21-17-14(15)2-1-8-19-17/h1-11H,(H,19,21)(H,20,22,23).
What are the key properties of 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde?
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde has a molecular weight of 315.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde is sourced from PubChem (CID 89220744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).