1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol

C20H23FN6O2 — CID 90310706

IUPAC1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CNc3ccn[nH]3)c2F)cn1
InChIInChI=1S/C20H23FN6O2/c21-19-15(16-9-24-17(22)10-23-16)5-4-14(12-2-1-3-12)20(19)29-11-13(28)8-25-18-6-7-26-27-18/h4-7,9-10,12-13,28H,1-3,8,11H2,(H2,22,24)(H2,25,26,27)
InChIKeyQAIXIRWDFRUETN-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.71
Rot. Bonds8

About 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol

1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol (PubChem CID 90310706) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol
PubChem CID90310706
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CNc3ccn[nH]3)c2F)cn1
InChIInChI=1S/C20H23FN6O2/c21-19-15(16-9-24-17(22)10-23-16)5-4-14(12-2-1-3-12)20(19)29-11-13(28)8-25-18-6-7-26-27-18/h4-7,9-10,12-13,28H,1-3,8,11H2,(H2,22,24)(H2,25,26,27)
InChIKeyQAIXIRWDFRUETN-UHFFFAOYSA-N
XLogP2.71
TPSA121.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol 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 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol?
The IUPAC name of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol (CID 90310706) is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol.
What is the SMILES notation for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol?
The canonical SMILES for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol is Nc1cnc(-c2ccc(C3CCC3)c(OCC(O)CNc3ccn[nH]3)c2F)cn1.
What is the InChIKey of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol?
The InChIKey is QAIXIRWDFRUETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c21-19-15(16-9-24-17(22)10-23-16)5-4-14(12-2-1-3-12)20(19)29-11-13(28)8-25-18-6-7-26-27-18/h4-7,9-10,12-13,28H,1-3,8,11H2,(H2,22,24)(H2,25,26,27).
What are the key properties of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol?
1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol has a molecular weight of 398.44 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(1H-pyrazol-5-ylamino)propan-2-ol is sourced from PubChem (CID 90310706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).