4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol

C24H30N8O2 — CID 167243611

IUPAC4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1nc(NC2CCC(C)(O)CC2)c2cccn2n1
InChIInChI=1S/C24H30N8O2/c1-4-34-20-14-16(22-29-25-15-31(22)3)7-8-18(20)27-23-28-21(19-6-5-13-32(19)30-23)26-17-9-11-24(2,33)12-10-17/h5-8,13-15,17,33H,4,9-12H2,1-3H3,(H2,26,27,28,30)
InChIKeyBDXPBOZKBLGXOP-UHFFFAOYSA-N
MW462.56 g/mol
LogP3.77
Rot. Bonds7

About 4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol

4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167243611) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID167243611
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1nc(NC2CCC(C)(O)CC2)c2cccn2n1
InChIInChI=1S/C24H30N8O2/c1-4-34-20-14-16(22-29-25-15-31(22)3)7-8-18(20)27-23-28-21(19-6-5-13-32(19)30-23)26-17-9-11-24(2,33)12-10-17/h5-8,13-15,17,33H,4,9-12H2,1-3H3,(H2,26,27,28,30)
InChIKeyBDXPBOZKBLGXOP-UHFFFAOYSA-N
XLogP3.77
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol (CID 167243611) is 4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol is CCOc1cc(-c2nncn2C)ccc1Nc1nc(NC2CCC(C)(O)CC2)c2cccn2n1.
What is the InChIKey of 4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is BDXPBOZKBLGXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2/c1-4-34-20-14-16(22-29-25-15-31(22)3)7-8-18(20)27-23-28-21(19-6-5-13-32(19)30-23)26-17-9-11-24(2,33)12-10-17/h5-8,13-15,17,33H,4,9-12H2,1-3H3,(H2,26,27,28,30).
What are the key properties of 4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol?
4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 462.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167243611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).