1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol

C21H24FN7O2 — CID 90310862

IUPAC1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CNc3cc(N)ncn3)c2F)cn1
InChIInChI=1S/C21H24FN7O2/c22-20-15(16-8-26-18(24)9-25-16)5-4-14(12-2-1-3-12)21(20)31-10-13(30)7-27-19-6-17(23)28-11-29-19/h4-6,8-9,11-13,30H,1-3,7,10H2,(H2,24,26)(H3,23,27,28,29)
InChIKeyXAFBTUYMRMXGRP-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.36
Rot. Bonds8

About 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol

1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol (PubChem CID 90310862) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol
PubChem CID90310862
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CNc3cc(N)ncn3)c2F)cn1
InChIInChI=1S/C21H24FN7O2/c22-20-15(16-8-26-18(24)9-25-16)5-4-14(12-2-1-3-12)21(20)31-10-13(30)7-27-19-6-17(23)28-11-29-19/h4-6,8-9,11-13,30H,1-3,7,10H2,(H2,24,26)(H3,23,27,28,29)
InChIKeyXAFBTUYMRMXGRP-UHFFFAOYSA-N
XLogP2.36
TPSA145.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]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-[(6-aminopyrimidin-4-yl)amino]propan-2-ol?
The IUPAC name of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol (CID 90310862) is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol?
The canonical SMILES for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol is Nc1cnc(-c2ccc(C3CCC3)c(OCC(O)CNc3cc(N)ncn3)c2F)cn1.
What is the InChIKey of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol?
The InChIKey is XAFBTUYMRMXGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2/c22-20-15(16-8-26-18(24)9-25-16)5-4-14(12-2-1-3-12)21(20)31-10-13(30)7-27-19-6-17(23)28-11-29-19/h4-6,8-9,11-13,30H,1-3,7,10H2,(H2,24,26)(H3,23,27,28,29).
What are the key properties of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol?
1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol has a molecular weight of 425.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 90310862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).