1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane

C26H30F2N6O — CID 166122534

IUPAC1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane
SMILESC1CCCOCC1.Cc1nc2ncnc(-c3ccc(F)cc3F)c2nc1C.c1cnn(C2CC2)c1
InChIInChI=1S/C14H10F2N4.C6H8N2.C6H12O/c1-7-8(2)20-14-13(19-7)12(17-6-18-14)10-4-3-9(15)5-11(10)16;1-4-7-8(5-1)6-2-3-6;1-2-4-6-7-5-3-1/h3-6H,1-2H3;1,4-6H,2-3H2;1-6H2
InChIKeyVYGZYHWXFOJRLH-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.78
Rot. Bonds2

About 1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane

1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane (PubChem CID 166122534) has the molecular formula C26H30F2N6O and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane.

Molecular Properties

Compound Name1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane
PubChem CID166122534
Molecular FormulaC26H30F2N6O
Molecular Weight480.56 g/mol
Exact Mass480.24
IUPAC Name1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane
SMILESC1CCCOCC1.Cc1nc2ncnc(-c3ccc(F)cc3F)c2nc1C.c1cnn(C2CC2)c1
InChIInChI=1S/C14H10F2N4.C6H8N2.C6H12O/c1-7-8(2)20-14-13(19-7)12(17-6-18-14)10-4-3-9(15)5-11(10)16;1-4-7-8(5-1)6-2-3-6;1-2-4-6-7-5-3-1/h3-6H,1-2H3;1,4-6H,2-3H2;1-6H2
InChIKeyVYGZYHWXFOJRLH-UHFFFAOYSA-N
XLogP5.78
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane
CID 166123369
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidine;1-cyclopropylpyrazole;oxane
CID 166122275
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane
CID 157044828
5-cyclopropyl-1,2,4-oxadiazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxane
CID 166122679
4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane
CID 166121626
4-(2,4-difluorophenyl)-6,7-dimethylpteridine;4-[(2R)-oxan-2-yl]-1-(oxetan-3-yl)pyrazole
CID 166122277
1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane
CID 166122541
CID 166121814
CID 166121814
4-(2,4-difluorophenyl)-6,7-dimethylpteridine;1-(2-fluoroethyl)-4-(oxan-2-yl)pyrazole
CID 166122042
6-(difluoromethyl)-4-(2,4-difluorophenyl)-7-methylpteridine
CID 166121869
1-cyclopropyl-4-(oxan-2-yl)pyrazole;4-(2-fluoro-4-methoxyphenyl)-6,7-dimethylpteridine
CID 166122263
1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole
CID 168887860

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane?
The IUPAC name of 1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane (CID 166122534) is 1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane.
What is the SMILES notation for 1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane?
The canonical SMILES for 1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane is C1CCCOCC1.Cc1nc2ncnc(-c3ccc(F)cc3F)c2nc1C.c1cnn(C2CC2)c1.
What is the InChIKey of 1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane?
The InChIKey is VYGZYHWXFOJRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N4.C6H8N2.C6H12O/c1-7-8(2)20-14-13(19-7)12(17-6-18-14)10-4-3-9(15)5-11(10)16;1-4-7-8(5-1)6-2-3-6;1-2-4-6-7-5-3-1/h3-6H,1-2H3;1,4-6H,2-3H2;1-6H2.
What are the key properties of 1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane?
1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane has a molecular weight of 480.56 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane is sourced from PubChem (CID 166122534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).