4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile

C25H16FN5O — CID 162671423

IUPAC4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIInChI=1S/C25H16FN5O/c26-22-13-19(18-5-1-16(14-27)2-6-18)7-10-21(22)24(32)23-11-12-29-25(31-23)30-20-8-3-17(15-28)4-9-20/h1-13,24,32H,(H,29,30,31)
InChIKeyRSDODWDGOTXMEA-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.85
Rot. Bonds5

About 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile

4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile (PubChem CID 162671423) has the molecular formula C25H16FN5O and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile
PubChem CID162671423
Molecular FormulaC25H16FN5O
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Name4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIInChI=1S/C25H16FN5O/c26-22-13-19(18-5-1-16(14-27)2-6-18)7-10-21(22)24(32)23-11-12-29-25(31-23)30-20-8-3-17(15-28)4-9-20/h1-13,24,32H,(H,29,30,31)
InChIKeyRSDODWDGOTXMEA-UHFFFAOYSA-N
XLogP4.85
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile?
The IUPAC name of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile (CID 162671423) is 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile?
The canonical SMILES for 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile is N#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1.
What is the InChIKey of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile?
The InChIKey is RSDODWDGOTXMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN5O/c26-22-13-19(18-5-1-16(14-27)2-6-18)7-10-21(22)24(32)23-11-12-29-25(31-23)30-20-8-3-17(15-28)4-9-20/h1-13,24,32H,(H,29,30,31).
What are the key properties of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile?
4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile has a molecular weight of 421.44 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile is sourced from PubChem (CID 162671423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).