6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole

C22H27F3N6O — CID 157044684

IUPAC6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole
SMILESCc1nc2ncnc(C3CC(C(F)(F)F)C3)c2nc1C.Cn1cc(C2CCCCO2)cn1
InChIInChI=1S/C13H13F3N4.C9H14N2O/c1-6-7(2)20-12-11(19-6)10(17-5-18-12)8-3-9(4-8)13(14,15)16;1-11-7-8(6-10-11)9-4-2-3-5-12-9/h5,8-9H,3-4H2,1-2H3;6-7,9H,2-5H2,1H3
InChIKeyHFDRLFNYJGODPL-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.75
Rot. Bonds2

About 6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole

6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole (PubChem CID 157044684) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is 6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole
PubChem CID157044684
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole
SMILESCc1nc2ncnc(C3CC(C(F)(F)F)C3)c2nc1C.Cn1cc(C2CCCCO2)cn1
InChIInChI=1S/C13H13F3N4.C9H14N2O/c1-6-7(2)20-12-11(19-6)10(17-5-18-12)8-3-9(4-8)13(14,15)16;1-11-7-8(6-10-11)9-4-2-3-5-12-9/h5,8-9H,3-4H2,1-2H3;6-7,9H,2-5H2,1H3
InChIKeyHFDRLFNYJGODPL-UHFFFAOYSA-N
XLogP4.75
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole?
The IUPAC name of 6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole (CID 157044684) is 6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole.
What is the SMILES notation for 6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole?
The canonical SMILES for 6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole is Cc1nc2ncnc(C3CC(C(F)(F)F)C3)c2nc1C.Cn1cc(C2CCCCO2)cn1.
What is the InChIKey of 6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole?
The InChIKey is HFDRLFNYJGODPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4.C9H14N2O/c1-6-7(2)20-12-11(19-6)10(17-5-18-12)8-3-9(4-8)13(14,15)16;1-11-7-8(6-10-11)9-4-2-3-5-12-9/h5,8-9H,3-4H2,1-2H3;6-7,9H,2-5H2,1H3.
What are the key properties of 6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole?
6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole has a molecular weight of 448.49 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;1-methyl-4-(oxan-2-yl)pyrazole is sourced from PubChem (CID 157044684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).