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

C21H29FN4O2 — CID 90310832

IUPAC1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)COc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F
InChIInChI=1S/C21H29FN4O2/c1-13(2)8-24-9-15(27)12-28-21-16(14-4-3-5-14)6-7-17(20(21)22)18-10-26-19(23)11-25-18/h6-7,10-11,13-15,24,27H,3-5,8-9,12H2,1-2H3,(H2,23,26)
InChIKeyOTQWBYLBZIEPDQ-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.12
Rot. Bonds9

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

1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol (PubChem CID 90310832) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol
PubChem CID90310832
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)COc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F
InChIInChI=1S/C21H29FN4O2/c1-13(2)8-24-9-15(27)12-28-21-16(14-4-3-5-14)6-7-17(20(21)22)18-10-26-19(23)11-25-18/h6-7,10-11,13-15,24,27H,3-5,8-9,12H2,1-2H3,(H2,23,26)
InChIKeyOTQWBYLBZIEPDQ-UHFFFAOYSA-N
XLogP3.12
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol?
The IUPAC name of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol (CID 90310832) is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol.
What is the SMILES notation for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol?
The canonical SMILES for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol is CC(C)CNCC(O)COc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F.
What is the InChIKey of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol?
The InChIKey is OTQWBYLBZIEPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-13(2)8-24-9-15(27)12-28-21-16(14-4-3-5-14)6-7-17(20(21)22)18-10-26-19(23)11-25-18/h6-7,10-11,13-15,24,27H,3-5,8-9,12H2,1-2H3,(H2,23,26).
What are the key properties of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol?
1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol has a molecular weight of 388.49 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol is sourced from PubChem (CID 90310832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).