6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile

C21H11F2N7 — CID 122191795

IUPAC6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile
SMILESN#Cc1ccc(Nc2ncnc(Nc3c(F)cc4cc(C#N)ccc4c3F)n2)cc1
InChIInChI=1S/C21H11F2N7/c22-17-8-14-7-13(10-25)3-6-16(14)18(23)19(17)29-21-27-11-26-20(30-21)28-15-4-1-12(9-24)2-5-15/h1-8,11H,(H2,26,27,28,29,30)
InChIKeyRHJKURXUKSAHRJ-UHFFFAOYSA-N
MW399.36 g/mol
LogP4.53
Rot. Bonds4

About 6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile

6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile (PubChem CID 122191795) has the molecular formula C21H11F2N7 and a molecular weight of 399.36 g/mol. Its IUPAC name is 6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile
PubChem CID122191795
Molecular FormulaC21H11F2N7
Molecular Weight399.36 g/mol
Exact Mass399.10
IUPAC Name6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile
SMILESN#Cc1ccc(Nc2ncnc(Nc3c(F)cc4cc(C#N)ccc4c3F)n2)cc1
InChIInChI=1S/C21H11F2N7/c22-17-8-14-7-13(10-25)3-6-16(14)18(23)19(17)29-21-27-11-26-20(30-21)28-15-4-1-12(9-24)2-5-15/h1-8,11H,(H2,26,27,28,29,30)
InChIKeyRHJKURXUKSAHRJ-UHFFFAOYSA-N
XLogP4.53
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile?
The IUPAC name of 6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile (CID 122191795) is 6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile is N#Cc1ccc(Nc2ncnc(Nc3c(F)cc4cc(C#N)ccc4c3F)n2)cc1.
What is the InChIKey of 6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile?
The InChIKey is RHJKURXUKSAHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F2N7/c22-17-8-14-7-13(10-25)3-6-16(14)18(23)19(17)29-21-27-11-26-20(30-21)28-15-4-1-12(9-24)2-5-15/h1-8,11H,(H2,26,27,28,29,30).
What are the key properties of 6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile?
6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile has a molecular weight of 399.36 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoronaphthalene-2-carbonitrile is sourced from PubChem (CID 122191795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).