5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile

C21H15N7O — CID 164613191

IUPAC5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nn2cccc12
InChIInChI=1S/C21H15N7O/c1-13-8-15(10-22)9-14(2)19(13)29-20-18-4-3-7-28(18)27-21(26-20)25-17-6-5-16(11-23)24-12-17/h3-9,12H,1-2H3,(H,25,27)
InChIKeyBRKORYRRMKMZLK-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.02
Rot. Bonds4

About 5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile

5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 164613191) has the molecular formula C21H15N7O and a molecular weight of 381.40 g/mol. Its IUPAC name is 5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID164613191
Molecular FormulaC21H15N7O
Molecular Weight381.40 g/mol
Exact Mass381.13
IUPAC Name5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nn2cccc12
InChIInChI=1S/C21H15N7O/c1-13-8-15(10-22)9-14(2)19(13)29-20-18-4-3-7-28(18)27-21(26-20)25-17-6-5-16(11-23)24-12-17/h3-9,12H,1-2H3,(H,25,27)
InChIKeyBRKORYRRMKMZLK-UHFFFAOYSA-N
XLogP4.02
TPSA111.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile (CID 164613191) is 5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nn2cccc12.
What is the InChIKey of 5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is BRKORYRRMKMZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7O/c1-13-8-15(10-22)9-14(2)19(13)29-20-18-4-3-7-28(18)27-21(26-20)25-17-6-5-16(11-23)24-12-17/h3-9,12H,1-2H3,(H,25,27).
What are the key properties of 5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 381.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 164613191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).