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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Related Compounds

N-[4-[2-(diethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 56663293
N-[4-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118913171
4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde
CID 129206893
N-(2-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(3-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 157498117
N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 59860386
N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 58692235
2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate
CID 58692213
4-(1H-indol-3-yl)-N-(3-methylphenyl)pyrimidin-2-amine
CID 15653057
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 15952108
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 118912980
4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine
CID 70156553
4-(5-methoxy-1H-indol-3-yl)-N-phenylpyrimidin-2-amine
CID 70148912

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).