4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C18H20FN5O — CID 162434490

IUPAC4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESNc1ccc(-c2cc(C3CCC(O)CC3)n3ncnc(N)c23)c(F)c1
InChIInChI=1S/C18H20FN5O/c19-15-7-11(20)3-6-13(15)14-8-16(10-1-4-12(25)5-2-10)24-17(14)18(21)22-9-23-24/h3,6-10,12,25H,1-2,4-5,20H2,(H2,21,22,23)
InChIKeyGZSPEASNTQKIIP-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.72
Rot. Bonds2

About 4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 162434490) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID162434490
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESNc1ccc(-c2cc(C3CCC(O)CC3)n3ncnc(N)c23)c(F)c1
InChIInChI=1S/C18H20FN5O/c19-15-7-11(20)3-6-13(15)14-8-16(10-1-4-12(25)5-2-10)24-17(14)18(21)22-9-23-24/h3,6-10,12,25H,1-2,4-5,20H2,(H2,21,22,23)
InChIKeyGZSPEASNTQKIIP-UHFFFAOYSA-N
XLogP2.72
TPSA102.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-((1r,4r)-4-((3-(3-(Trifluoromethyl)phenyl)imidazo[1,2-b]pyridazin-6-yl)amino)cyclohexyl)propan-2-ol
CID 66598080
4-[4-Amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol
CID 71187424
4-((3-(3-Trifluoromethylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)cyclohexanol
CID 66598158
[4-[[3-[3-(Trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]methanol
CID 66598175
3-[4-Amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-1-ol
CID 71187111
1-[4-Amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol
CID 71187115
1-[[4-Amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-3-ol
CID 71187132
[4-(4-Amino-7-propylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methanol
CID 71187199
1-[[4-Amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-4-ol
CID 71187331
[4-[4-amino-7-[(3R)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol
CID 71187346
3-[4-Amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol
CID 71187352
[4-(4-Amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol
CID 71187386

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 162434490) is 4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is Nc1ccc(-c2cc(C3CCC(O)CC3)n3ncnc(N)c23)c(F)c1.
What is the InChIKey of 4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is GZSPEASNTQKIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c19-15-7-11(20)3-6-13(15)14-8-16(10-1-4-12(25)5-2-10)24-17(14)18(21)22-9-23-24/h3,6-10,12,25H,1-2,4-5,20H2,(H2,21,22,23).
What are the key properties of 4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 341.39 g/mol, XLogP of 2.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 162434490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).