3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile

C25H19ClN8O — CID 44532610

IUPAC3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCOc1ccc(CNc2nc(Nc3cccc(C#N)c3)nc(Nc3cccc(C#N)c3)n2)cc1Cl
InChIInChI=1S/C25H19ClN8O/c1-35-22-9-8-18(12-21(22)26)15-29-23-32-24(30-19-6-2-4-16(10-19)13-27)34-25(33-23)31-20-7-3-5-17(11-20)14-28/h2-12H,15H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyDBDGOSCGKAAPRV-UHFFFAOYSA-N
MW482.94 g/mol
LogP5.38
Rot. Bonds8

About 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile

3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 44532610) has the molecular formula C25H19ClN8O and a molecular weight of 482.94 g/mol. Its IUPAC name is 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID44532610
Molecular FormulaC25H19ClN8O
Molecular Weight482.94 g/mol
Exact Mass482.14
IUPAC Name3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCOc1ccc(CNc2nc(Nc3cccc(C#N)c3)nc(Nc3cccc(C#N)c3)n2)cc1Cl
InChIInChI=1S/C25H19ClN8O/c1-35-22-9-8-18(12-21(22)26)15-29-23-32-24(30-19-6-2-4-16(10-19)13-27)34-25(33-23)31-20-7-3-5-17(11-20)14-28/h2-12H,15H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyDBDGOSCGKAAPRV-UHFFFAOYSA-N
XLogP5.38
TPSA131.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.94
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 44532610) is 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is COc1ccc(CNc2nc(Nc3cccc(C#N)c3)nc(Nc3cccc(C#N)c3)n2)cc1Cl.
What is the InChIKey of 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is DBDGOSCGKAAPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN8O/c1-35-22-9-8-18(12-21(22)26)15-29-23-32-24(30-19-6-2-4-16(10-19)13-27)34-25(33-23)31-20-7-3-5-17(11-20)14-28/h2-12H,15H2,1H3,(H3,29,30,31,32,33,34).
What are the key properties of 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 482.94 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(3-cyanoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 44532610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).