4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile

C23H16F2N6O — CID 162510842

IUPAC4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(-c2cc(F)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(F)c2)ccn1
InChIInChI=1S/C23H16F2N6O/c1-32-21-12-15(6-8-27-21)16-10-18(24)22(19(25)11-16)30-20-7-9-28-23(31-20)29-17-4-2-14(13-26)3-5-17/h2-12H,1H3,(H2,28,29,30,31)
InChIKeyQUOWSVGGTFLTLR-UHFFFAOYSA-N
MW430.42 g/mol
LogP5.18
Rot. Bonds6

About 4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 162510842) has the molecular formula C23H16F2N6O and a molecular weight of 430.42 g/mol. Its IUPAC name is 4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID162510842
Molecular FormulaC23H16F2N6O
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Name4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(-c2cc(F)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(F)c2)ccn1
InChIInChI=1S/C23H16F2N6O/c1-32-21-12-15(6-8-27-21)16-10-18(24)22(19(25)11-16)30-20-7-9-28-23(31-20)29-17-4-2-14(13-26)3-5-17/h2-12H,1H3,(H2,28,29,30,31)
InChIKeyQUOWSVGGTFLTLR-UHFFFAOYSA-N
XLogP5.18
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile (CID 162510842) is 4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile is COc1cc(-c2cc(F)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(F)c2)ccn1.
What is the InChIKey of 4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is QUOWSVGGTFLTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N6O/c1-32-21-12-15(6-8-27-21)16-10-18(24)22(19(25)11-16)30-20-7-9-28-23(31-20)29-17-4-2-14(13-26)3-5-17/h2-12H,1H3,(H2,28,29,30,31).
What are the key properties of 4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 430.42 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,6-difluoro-4-(2-methoxy-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 162510842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).