4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile

C22H13ClF2N6 — CID 162510863

IUPAC4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(Cl)c4)cc3F)n2)cc1
InChIInChI=1S/C22H13ClF2N6/c23-19-11-14(5-7-27-19)15-9-17(24)21(18(25)10-15)30-20-6-8-28-22(31-20)29-16-3-1-13(12-26)2-4-16/h1-11H,(H2,28,29,30,31)
InChIKeySTTRPMOLNXYLAN-UHFFFAOYSA-N
MW434.84 g/mol
LogP5.83
Rot. Bonds5

About 4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 162510863) has the molecular formula C22H13ClF2N6 and a molecular weight of 434.84 g/mol. Its IUPAC name is 4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID162510863
Molecular FormulaC22H13ClF2N6
Molecular Weight434.84 g/mol
Exact Mass434.09
IUPAC Name4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(Cl)c4)cc3F)n2)cc1
InChIInChI=1S/C22H13ClF2N6/c23-19-11-14(5-7-27-19)15-9-17(24)21(18(25)10-15)30-20-6-8-28-22(31-20)29-16-3-1-13(12-26)2-4-16/h1-11H,(H2,28,29,30,31)
InChIKeySTTRPMOLNXYLAN-UHFFFAOYSA-N
XLogP5.83
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.84
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile (CID 162510863) is 4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(Cl)c4)cc3F)n2)cc1.
What is the InChIKey of 4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is STTRPMOLNXYLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2N6/c23-19-11-14(5-7-27-19)15-9-17(24)21(18(25)10-15)30-20-6-8-28-22(31-20)29-16-3-1-13(12-26)2-4-16/h1-11H,(H2,28,29,30,31).
What are the key properties of 4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 434.84 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 162510863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).