3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C29H17FN4O2 — CID 91510462

IUPAC3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)c2c(=O)n(-c3ccc(F)cc3)c(Oc3ccc4ccccc4c3)nc12
InChIInChI=1S/C29H17FN4O2/c30-22-11-13-24(14-12-22)34-28(35)27-26(21(17-31)18-33(27)23-8-2-1-3-9-23)32-29(34)36-25-15-10-19-6-4-5-7-20(19)16-25/h1-16,18H
InChIKeyQXIMDNDSHPLFKO-UHFFFAOYSA-N
MW472.48 g/mol
LogP6.13
Rot. Bonds4

About 3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 91510462) has the molecular formula C29H17FN4O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID91510462
Molecular FormulaC29H17FN4O2
Molecular Weight472.48 g/mol
Exact Mass472.13
IUPAC Name3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)c2c(=O)n(-c3ccc(F)cc3)c(Oc3ccc4ccccc4c3)nc12
InChIInChI=1S/C29H17FN4O2/c30-22-11-13-24(14-12-22)34-28(35)27-26(21(17-31)18-33(27)23-8-2-1-3-9-23)32-29(34)36-25-15-10-19-6-4-5-7-20(19)16-25/h1-16,18H
InChIKeyQXIMDNDSHPLFKO-UHFFFAOYSA-N
XLogP6.13
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 91510462) is 3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is N#Cc1cn(-c2ccccc2)c2c(=O)n(-c3ccc(F)cc3)c(Oc3ccc4ccccc4c3)nc12.
What is the InChIKey of 3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is QXIMDNDSHPLFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17FN4O2/c30-22-11-13-24(14-12-22)34-28(35)27-26(21(17-31)18-33(27)23-8-2-1-3-9-23)32-29(34)36-25-15-10-19-6-4-5-7-20(19)16-25/h1-16,18H.
What are the key properties of 3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 472.48 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-naphthalen-2-yloxy-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 91510462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).