1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine

C27H28F2N6O — CID 166123038

IUPAC1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine
SMILESCc1nc2nc(C3CCOCC3)nc(-c3ccc(F)cc3F)c2nc1C.c1cnn(C23CC(C2)C3)c1
InChIInChI=1S/C19H18F2N4O.C8H10N2/c1-10-11(2)23-19-17(22-10)16(14-4-3-13(20)9-15(14)21)24-18(25-19)12-5-7-26-8-6-12;1-2-9-10(3-1)8-4-7(5-8)6-8/h3-4,9,12H,5-8H2,1-2H3;1-3,7H,4-6H2
InChIKeyAERZPDMISNHPAN-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.27
Rot. Bonds3

About 1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine

1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine (PubChem CID 166123038) has the molecular formula C27H28F2N6O and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine.

Molecular Properties

Compound Name1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine
PubChem CID166123038
Molecular FormulaC27H28F2N6O
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine
SMILESCc1nc2nc(C3CCOCC3)nc(-c3ccc(F)cc3F)c2nc1C.c1cnn(C23CC(C2)C3)c1
InChIInChI=1S/C19H18F2N4O.C8H10N2/c1-10-11(2)23-19-17(22-10)16(14-4-3-13(20)9-15(14)21)24-18(25-19)12-5-7-26-8-6-12;1-2-9-10(3-1)8-4-7(5-8)6-8/h3-4,9,12H,5-8H2,1-2H3;1-3,7H,4-6H2
InChIKeyAERZPDMISNHPAN-UHFFFAOYSA-N
XLogP5.27
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine;1-(2-fluoroethyl)pyrazole
CID 166122881
CID 166121814
CID 166121814
4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pyrido[2,3-d]pyrimidine;2-methylpyridine
CID 157044570
2-[2-(2-cyclopropyltriazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylpteridine
CID 166121771
7-(2,4-difluorophenyl)-2-methyl-5-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine
CID 168887939
1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane
CID 166122534
4-(2,4-difluorophenyl)-6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridine
CID 157045282
CID 166122412
CID 166122412
2-[2-(5-cyclopropyl-1-methylpyrazol-3-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylpteridine
CID 166122917
1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole
CID 168887860
4-(2,4-difluorophenyl)-2-[(2R,4S)-2-(6-methoxy-2-pyridinyl)oxan-4-yl]-6,7-dimethylpteridine
CID 166122662
4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-1,4-oxazepane
CID 166122258

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine?
The IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine (CID 166123038) is 1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine.
What is the SMILES notation for 1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine?
The canonical SMILES for 1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine is Cc1nc2nc(C3CCOCC3)nc(-c3ccc(F)cc3F)c2nc1C.c1cnn(C23CC(C2)C3)c1.
What is the InChIKey of 1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine?
The InChIKey is AERZPDMISNHPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O.C8H10N2/c1-10-11(2)23-19-17(22-10)16(14-4-3-13(20)9-15(14)21)24-18(25-19)12-5-7-26-8-6-12;1-2-9-10(3-1)8-4-7(5-8)6-8/h3-4,9,12H,5-8H2,1-2H3;1-3,7H,4-6H2.
What are the key properties of 1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine?
1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine has a molecular weight of 490.56 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[1.1.1]pentanyl)pyrazole;4-(2,4-difluorophenyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine is sourced from PubChem (CID 166123038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).