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

C24H30N8O2 — CID 167244259

IUPAC2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1nc(NC2CCC(OC)CC2)c2cccn2n1
InChIInChI=1S/C24H30N8O2/c1-4-34-21-14-16(23-29-25-15-31(23)2)7-12-19(21)27-24-28-22(20-6-5-13-32(20)30-24)26-17-8-10-18(33-3)11-9-17/h5-7,12-15,17-18H,4,8-11H2,1-3H3,(H2,26,27,28,30)
InChIKeyRDCIBHLOXJFNPE-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.04
Rot. Bonds8

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

2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 167244259) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID167244259
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1nc(NC2CCC(OC)CC2)c2cccn2n1
InChIInChI=1S/C24H30N8O2/c1-4-34-21-14-16(23-29-25-15-31(23)2)7-12-19(21)27-24-28-22(20-6-5-13-32(20)30-24)26-17-8-10-18(33-3)11-9-17/h5-7,12-15,17-18H,4,8-11H2,1-3H3,(H2,26,27,28,30)
InChIKeyRDCIBHLOXJFNPE-UHFFFAOYSA-N
XLogP4.04
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)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 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 167244259) is 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CCOc1cc(-c2nncn2C)ccc1Nc1nc(NC2CCC(OC)CC2)c2cccn2n1.
What is the InChIKey of 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is RDCIBHLOXJFNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2/c1-4-34-21-14-16(23-29-25-15-31(23)2)7-12-19(21)27-24-28-22(20-6-5-13-32(20)30-24)26-17-8-10-18(33-3)11-9-17/h5-7,12-15,17-18H,4,8-11H2,1-3H3,(H2,26,27,28,30).
What are the key properties of 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 462.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 167244259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).