4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde

C21H17N5O — CID 129206893

IUPAC4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cnc3[nH]cc(-c4ccnc(NC5CC5)n4)c3c2)cc1
InChIInChI=1S/C21H17N5O/c27-12-13-1-3-14(4-2-13)15-9-17-18(11-24-20(17)23-10-15)19-7-8-22-21(26-19)25-16-5-6-16/h1-4,7-12,16H,5-6H2,(H,23,24)(H,22,25,26)
InChIKeyKGLHLVMGEJYIGA-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.07
Rot. Bonds5

About 4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde

4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde (PubChem CID 129206893) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde
PubChem CID129206893
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cnc3[nH]cc(-c4ccnc(NC5CC5)n4)c3c2)cc1
InChIInChI=1S/C21H17N5O/c27-12-13-1-3-14(4-2-13)15-9-17-18(11-24-20(17)23-10-15)19-7-8-22-21(26-19)25-16-5-6-16/h1-4,7-12,16H,5-6H2,(H,23,24)(H,22,25,26)
InChIKeyKGLHLVMGEJYIGA-UHFFFAOYSA-N
XLogP4.07
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.07
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-cyclopropyl-4-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206885
N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206903
N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206403
N-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206420
N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206908
N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206396
4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde
CID 154700345
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde
CID 89220744
4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44623244
(2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388701
3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzaldehyde
CID 122421773
4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride
CID 166415972

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde?
The IUPAC name of 4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde (CID 129206893) is 4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde?
The canonical SMILES for 4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde is O=Cc1ccc(-c2cnc3[nH]cc(-c4ccnc(NC5CC5)n4)c3c2)cc1.
What is the InChIKey of 4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde?
The InChIKey is KGLHLVMGEJYIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c27-12-13-1-3-14(4-2-13)15-9-17-18(11-24-20(17)23-10-15)19-7-8-22-21(26-19)25-16-5-6-16/h1-4,7-12,16H,5-6H2,(H,23,24)(H,22,25,26).
What are the key properties of 4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde?
4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde has a molecular weight of 355.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde is sourced from PubChem (CID 129206893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).