3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

C26H26N8 — CID 59588243

IUPAC3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(NC5CCCCC5)c4)n3)cc2)n1
InChIInChI=1S/C26H26N8/c1-18-29-17-34(33-18)24-9-7-22(8-10-24)31-26-28-12-11-25(32-26)20-13-19(16-27)14-23(15-20)30-21-5-3-2-4-6-21/h7-15,17,21,30H,2-6H2,1H3,(H,28,31,32)
InChIKeyXPOIRRLDFSJOBW-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.39
Rot. Bonds6

About 3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 59588243) has the molecular formula C26H26N8 and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
PubChem CID59588243
Molecular FormulaC26H26N8
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(NC5CCCCC5)c4)n3)cc2)n1
InChIInChI=1S/C26H26N8/c1-18-29-17-34(33-18)24-9-7-22(8-10-24)31-26-28-12-11-25(32-26)20-13-19(16-27)14-23(15-20)30-21-5-3-2-4-6-21/h7-15,17,21,30H,2-6H2,1H3,(H,28,31,32)
InChIKeyXPOIRRLDFSJOBW-UHFFFAOYSA-N
XLogP5.39
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 59588243) is 3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(NC5CCCCC5)c4)n3)cc2)n1.
What is the InChIKey of 3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is XPOIRRLDFSJOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8/c1-18-29-17-34(33-18)24-9-7-22(8-10-24)31-26-28-12-11-25(32-26)20-13-19(16-27)14-23(15-20)30-21-5-3-2-4-6-21/h7-15,17,21,30H,2-6H2,1H3,(H,28,31,32).
What are the key properties of 3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 450.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59588243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).