2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one

C20H18F4N6O2 — CID 168825728

IUPAC2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(C)c3n2)CC1
InChIInChI=1S/C20H18F4N6O2/c1-12(21)18(31)29-7-9-30(10-8-29)19-26-15(16-17(27-19)28(2)11-25-16)13-3-5-14(6-4-13)32-20(22,23)24/h3-6,11H,1,7-10H2,2H3
InChIKeyUEBDFNIMMZWEOQ-UHFFFAOYSA-N
MW450.40 g/mol
LogP3.06
Rot. Bonds4

About 2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 168825728) has the molecular formula C20H18F4N6O2 and a molecular weight of 450.40 g/mol. Its IUPAC name is 2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID168825728
Molecular FormulaC20H18F4N6O2
Molecular Weight450.40 g/mol
Exact Mass450.14
IUPAC Name2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(C)c3n2)CC1
InChIInChI=1S/C20H18F4N6O2/c1-12(21)18(31)29-7-9-30(10-8-29)19-26-15(16-17(27-19)28(2)11-25-16)13-3-5-14(6-4-13)32-20(22,23)24/h3-6,11H,1,7-10H2,2H3
InChIKeyUEBDFNIMMZWEOQ-UHFFFAOYSA-N
XLogP3.06
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one (CID 168825728) is 2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(C)c3n2)CC1.
What is the InChIKey of 2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UEBDFNIMMZWEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N6O2/c1-12(21)18(31)29-7-9-30(10-8-29)19-26-15(16-17(27-19)28(2)11-25-16)13-3-5-14(6-4-13)32-20(22,23)24/h3-6,11H,1,7-10H2,2H3.
What are the key properties of 2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 450.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168825728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).