4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C23H28N8O — CID 167243607

IUPAC4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1nc(NC2CCCCC2)c2cccn2n1
InChIInChI=1S/C23H28N8O/c1-3-32-20-14-16(22-28-24-15-30(22)2)11-12-18(20)26-23-27-21(19-10-7-13-31(19)29-23)25-17-8-5-4-6-9-17/h7,10-15,17H,3-6,8-9H2,1-2H3,(H2,25,26,27,29)
InChIKeyUYFQPBUUBCABJI-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.41
Rot. Bonds7

About 4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 167243607) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID167243607
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1nc(NC2CCCCC2)c2cccn2n1
InChIInChI=1S/C23H28N8O/c1-3-32-20-14-16(22-28-24-15-30(22)2)11-12-18(20)26-23-27-21(19-10-7-13-31(19)29-23)25-17-8-5-4-6-9-17/h7,10-15,17H,3-6,8-9H2,1-2H3,(H2,25,26,27,29)
InChIKeyUYFQPBUUBCABJI-UHFFFAOYSA-N
XLogP4.41
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 167243607) is 4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CCOc1cc(-c2nncn2C)ccc1Nc1nc(NC2CCCCC2)c2cccn2n1.
What is the InChIKey of 4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is UYFQPBUUBCABJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-3-32-20-14-16(22-28-24-15-30(22)2)11-12-18(20)26-23-27-21(19-10-7-13-31(19)29-23)25-17-8-5-4-6-9-17/h7,10-15,17H,3-6,8-9H2,1-2H3,(H2,25,26,27,29).
What are the key properties of 4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 432.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 167243607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).