4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline

C17H18N4O — CID 71456894

IUPAC4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
SMILESCC(C)=CCn1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIInChI=1S/C17H18N4O/c1-12(2)7-9-21-10-8-15-16(21)19-11-20-17(15)22-14-5-3-13(18)4-6-14/h3-8,10-11H,9,18H2,1-2H3
InChIKeyQVGOOXZKTCPSJE-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.77
Rot. Bonds4

About 4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline

4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline (PubChem CID 71456894) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline.

Molecular Properties

Compound Name4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
PubChem CID71456894
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
SMILESCC(C)=CCn1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIInChI=1S/C17H18N4O/c1-12(2)7-9-21-10-8-15-16(21)19-11-20-17(15)22-14-5-3-13(18)4-6-14/h3-8,10-11H,9,18H2,1-2H3
InChIKeyQVGOOXZKTCPSJE-UHFFFAOYSA-N
XLogP3.77
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
The IUPAC name of 4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline (CID 71456894) is 4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline.
What is the SMILES notation for 4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
The canonical SMILES for 4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline is CC(C)=CCn1ccc2c(Oc3ccc(N)cc3)ncnc21.
What is the InChIKey of 4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
The InChIKey is QVGOOXZKTCPSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-12(2)7-9-21-10-8-15-16(21)19-11-20-17(15)22-14-5-3-13(18)4-6-14/h3-8,10-11H,9,18H2,1-2H3.
What are the key properties of 4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline has a molecular weight of 294.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 71456894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).