4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile

C22H15F2N5S — CID 166625988

IUPAC4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccsc2)cc1F
InChIInChI=1S/C22H15F2N5S/c1-13-11-26-22(27-17-4-2-14(10-25)3-5-17)29-21(13)28-20-18(23)8-16(9-19(20)24)15-6-7-30-12-15/h2-9,11-12H,1H3,(H2,26,27,28,29)
InChIKeyBWUVXKIOULSZFH-UHFFFAOYSA-N
MW419.46 g/mol
LogP6.15
Rot. Bonds5

About 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 166625988) has the molecular formula C22H15F2N5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID166625988
Molecular FormulaC22H15F2N5S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccsc2)cc1F
InChIInChI=1S/C22H15F2N5S/c1-13-11-26-22(27-17-4-2-14(10-25)3-5-17)29-21(13)28-20-18(23)8-16(9-19(20)24)15-6-7-30-12-15/h2-9,11-12H,1H3,(H2,26,27,28,29)
InChIKeyBWUVXKIOULSZFH-UHFFFAOYSA-N
XLogP6.15
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile (CID 166625988) is 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccsc2)cc1F.
What is the InChIKey of 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is BWUVXKIOULSZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5S/c1-13-11-26-22(27-17-4-2-14(10-25)3-5-17)29-21(13)28-20-18(23)8-16(9-19(20)24)15-6-7-30-12-15/h2-9,11-12H,1H3,(H2,26,27,28,29).
What are the key properties of 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 419.46 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,6-difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 166625988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).