1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol

C21H29FN4O2 — CID 142794956

About 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol

1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol (PubChem CID 142794956) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol
• PubChem CID: 142794956
• Molecular Formula: C21H29FN4O2
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.23
• IUPAC Name: 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol
• SMILES: CC(C)CNCC(O)COc1ccc(C2CC(c3cnc(N)cn3)C2)cc1F
• InChI: InChI=1S/C21H29FN4O2/c1-13(2)8-24-9-17(27)12-28-20-4-3-14(7-18(20)22)15-5-16(6-15)19-10-26-21(23)11-25-19/h3-4,7,10-11,13,15-17,24,27H,5-6,8-9,12H2,1-2H3,(H2,23,26)
• InChIKey: IQKGQUXYGTXLBV-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 93.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol?

The IUPAC name of 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol (CID 142794956) is 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol.

What is the SMILES notation for 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol?

The canonical SMILES for 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol is CC(C)CNCC(O)COc1ccc(C2CC(c3cnc(N)cn3)C2)cc1F.

What is the InChIKey of 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol?

The InChIKey is IQKGQUXYGTXLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-13(2)8-24-9-17(27)12-28-20-4-3-14(7-18(20)22)15-5-16(6-15)19-10-26-21(23)11-25-19/h3-4,7,10-11,13,15-17,24,27H,5-6,8-9,12H2,1-2H3,(H2,23,26).

What are the key properties of 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol?

1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol has a molecular weight of 388.49 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol is sourced from PubChem (CID 142794956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).