3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile

C23H19N5O2 — CID 90646606

IUPAC3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile
SMILESN#CN1CC(Cn2ccc3ncnc(Oc4ccc(Oc5ccccc5)cc4)c32)C1
InChIInChI=1S/C23H19N5O2/c24-15-27-12-17(13-27)14-28-11-10-21-22(28)23(26-16-25-21)30-20-8-6-19(7-9-20)29-18-4-2-1-3-5-18/h1-11,16-17H,12-14H2
InChIKeyOSFJKMHWEQDBER-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.43
Rot. Bonds6

About 3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile

3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile (PubChem CID 90646606) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile.

Molecular Properties

Compound Name3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile
PubChem CID90646606
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile
SMILESN#CN1CC(Cn2ccc3ncnc(Oc4ccc(Oc5ccccc5)cc4)c32)C1
InChIInChI=1S/C23H19N5O2/c24-15-27-12-17(13-27)14-28-11-10-21-22(28)23(26-16-25-21)30-20-8-6-19(7-9-20)29-18-4-2-1-3-5-18/h1-11,16-17H,12-14H2
InChIKeyOSFJKMHWEQDBER-UHFFFAOYSA-N
XLogP4.43
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile?
The IUPAC name of 3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile (CID 90646606) is 3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile.
What is the SMILES notation for 3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile?
The canonical SMILES for 3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile is N#CN1CC(Cn2ccc3ncnc(Oc4ccc(Oc5ccccc5)cc4)c32)C1.
What is the InChIKey of 3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile?
The InChIKey is OSFJKMHWEQDBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c24-15-27-12-17(13-27)14-28-11-10-21-22(28)23(26-16-25-21)30-20-8-6-19(7-9-20)29-18-4-2-1-3-5-18/h1-11,16-17H,12-14H2.
What are the key properties of 3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile?
3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile has a molecular weight of 397.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]azetidine-1-carbonitrile is sourced from PubChem (CID 90646606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).