6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde

C21H15N3O3 — CID 175988838

IUPAC6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde
SMILESO=Cc1ncc2c(n1)N(c1ccc(Oc3ccccc3)cc1)C(=O)C21CC1
InChIInChI=1S/C21H15N3O3/c25-13-18-22-12-17-19(23-18)24(20(26)21(17)10-11-21)14-6-8-16(9-7-14)27-15-4-2-1-3-5-15/h1-9,12-13H,10-11H2
InChIKeyVNAHAPJMRXCSMJ-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.79
Rot. Bonds4

About 6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde

6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde (PubChem CID 175988838) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde.

Molecular Properties

Compound Name6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde
PubChem CID175988838
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde
SMILESO=Cc1ncc2c(n1)N(c1ccc(Oc3ccccc3)cc1)C(=O)C21CC1
InChIInChI=1S/C21H15N3O3/c25-13-18-22-12-17-19(23-18)24(20(26)21(17)10-11-21)14-6-8-16(9-7-14)27-15-4-2-1-3-5-15/h1-9,12-13H,10-11H2
InChIKeyVNAHAPJMRXCSMJ-UHFFFAOYSA-N
XLogP3.79
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
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 6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde?
The IUPAC name of 6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde (CID 175988838) is 6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde.
What is the SMILES notation for 6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde?
The canonical SMILES for 6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde is O=Cc1ncc2c(n1)N(c1ccc(Oc3ccccc3)cc1)C(=O)C21CC1.
What is the InChIKey of 6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde?
The InChIKey is VNAHAPJMRXCSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c25-13-18-22-12-17-19(23-18)24(20(26)21(17)10-11-21)14-6-8-16(9-7-14)27-15-4-2-1-3-5-15/h1-9,12-13H,10-11H2.
What are the key properties of 6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde?
6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde has a molecular weight of 357.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-oxo-7'-(4-phenoxyphenyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-carbaldehyde is sourced from PubChem (CID 175988838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).