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

C21H23FN6O2 — CID 90310631

IUPAC1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CNc3cncnc3)c2F)cn1
InChIInChI=1S/C21H23FN6O2/c22-20-17(18-9-28-19(23)10-27-18)5-4-16(13-2-1-3-13)21(20)30-11-15(29)8-26-14-6-24-12-25-7-14/h4-7,9-10,12-13,15,26,29H,1-3,8,11H2,(H2,23,28)
InChIKeyIJCSTWWUKCEWFV-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.77
Rot. Bonds8

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

1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol (PubChem CID 90310631) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol
PubChem CID90310631
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CNc3cncnc3)c2F)cn1
InChIInChI=1S/C21H23FN6O2/c22-20-17(18-9-28-19(23)10-27-18)5-4-16(13-2-1-3-13)21(20)30-11-15(29)8-26-14-6-24-12-25-7-14/h4-7,9-10,12-13,15,26,29H,1-3,8,11H2,(H2,23,28)
InChIKeyIJCSTWWUKCEWFV-UHFFFAOYSA-N
XLogP2.77
TPSA119.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol?
The IUPAC name of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol (CID 90310631) is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol.
What is the SMILES notation for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol?
The canonical SMILES for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol is Nc1cnc(-c2ccc(C3CCC3)c(OCC(O)CNc3cncnc3)c2F)cn1.
What is the InChIKey of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol?
The InChIKey is IJCSTWWUKCEWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c22-20-17(18-9-28-19(23)10-27-18)5-4-16(13-2-1-3-13)21(20)30-11-15(29)8-26-14-6-24-12-25-7-14/h4-7,9-10,12-13,15,26,29H,1-3,8,11H2,(H2,23,28).
What are the key properties of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol?
1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol has a molecular weight of 410.45 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrimidin-5-ylamino)propan-2-ol is sourced from PubChem (CID 90310631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).