4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C23H23FN6O — CID 172852325

IUPAC4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCNCC3)c(F)c2)n1
InChIInChI=1S/C23H23FN6O/c1-15-11-17(14-25)12-16(2)22(15)31-21-5-6-27-23(29-21)28-18-3-4-20(19(24)13-18)30-9-7-26-8-10-30/h3-6,11-13,26H,7-10H2,1-2H3,(H,27,28,29)
InChIKeyYFSOUJZNPBJSRN-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.05
Rot. Bonds5

About 4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 172852325) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID172852325
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCNCC3)c(F)c2)n1
InChIInChI=1S/C23H23FN6O/c1-15-11-17(14-25)12-16(2)22(15)31-21-5-6-27-23(29-21)28-18-3-4-20(19(24)13-18)30-9-7-26-8-10-30/h3-6,11-13,26H,7-10H2,1-2H3,(H,27,28,29)
InChIKeyYFSOUJZNPBJSRN-UHFFFAOYSA-N
XLogP4.05
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 172852325) is 4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCNCC3)c(F)c2)n1.
What is the InChIKey of 4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is YFSOUJZNPBJSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-15-11-17(14-25)12-16(2)22(15)31-21-5-6-27-23(29-21)28-18-3-4-20(19(24)13-18)30-9-7-26-8-10-30/h3-6,11-13,26H,7-10H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 418.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 172852325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).