methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate

C18H21FN4O3 — CID 123762473

IUPACmethyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3CCC(N)(O)CC3)cnc2N)cc1F
InChIInChI=1S/C18H21FN4O3/c1-26-17(24)12-3-2-11(8-13(12)19)15-16(20)22-9-14(23-15)10-4-6-18(21,25)7-5-10/h2-3,8-10,25H,4-7,21H2,1H3,(H2,20,22)
InChIKeyXZWJTOFIELVOEG-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.96
Rot. Bonds3

About methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate

methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 123762473) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
PubChem CID123762473
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Namemethyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3CCC(N)(O)CC3)cnc2N)cc1F
InChIInChI=1S/C18H21FN4O3/c1-26-17(24)12-3-2-11(8-13(12)19)15-16(20)22-9-14(23-15)10-4-6-18(21,25)7-5-10/h2-3,8-10,25H,4-7,21H2,1H3,(H2,20,22)
InChIKeyXZWJTOFIELVOEG-UHFFFAOYSA-N
XLogP1.96
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (CID 123762473) is methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nc(C3CCC(N)(O)CC3)cnc2N)cc1F.
What is the InChIKey of methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is XZWJTOFIELVOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-26-17(24)12-3-2-11(8-13(12)19)15-16(20)22-9-14(23-15)10-4-6-18(21,25)7-5-10/h2-3,8-10,25H,4-7,21H2,1H3,(H2,20,22).
What are the key properties of methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 360.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 123762473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).