6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine

C22H25F3N6O — CID 157044614

IUPAC6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine
SMILESCc1nc2nc([C@H]3CCO[C@H](c4cnn(C)c4)C3)nc(C3CC(C(F)(F)F)C3)c2nc1C
InChIInChI=1S/C22H25F3N6O/c1-11-12(2)28-21-19(27-11)18(14-6-16(7-14)22(23,24)25)29-20(30-21)13-4-5-32-17(8-13)15-9-26-31(3)10-15/h9-10,13-14,16-17H,4-8H2,1-3H3/t13-,14?,16?,17-/m0/s1
InChIKeyPRZSTXFYEGDWMX-DXCHVLGVSA-N
MW446.48 g/mol
LogP4.46
Rot. Bonds3

About 6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine

6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine (PubChem CID 157044614) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine.

Molecular Properties

Compound Name6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine
PubChem CID157044614
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine
SMILESCc1nc2nc([C@H]3CCO[C@H](c4cnn(C)c4)C3)nc(C3CC(C(F)(F)F)C3)c2nc1C
InChIInChI=1S/C22H25F3N6O/c1-11-12(2)28-21-19(27-11)18(14-6-16(7-14)22(23,24)25)29-20(30-21)13-4-5-32-17(8-13)15-9-26-31(3)10-15/h9-10,13-14,16-17H,4-8H2,1-3H3/t13-,14?,16?,17-/m0/s1
InChIKeyPRZSTXFYEGDWMX-DXCHVLGVSA-N
XLogP4.46
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine?
The IUPAC name of 6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine (CID 157044614) is 6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine.
What is the SMILES notation for 6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine?
The canonical SMILES for 6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine is Cc1nc2nc([C@H]3CCO[C@H](c4cnn(C)c4)C3)nc(C3CC(C(F)(F)F)C3)c2nc1C.
What is the InChIKey of 6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine?
The InChIKey is PRZSTXFYEGDWMX-DXCHVLGVSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-11-12(2)28-21-19(27-11)18(14-6-16(7-14)22(23,24)25)29-20(30-21)13-4-5-32-17(8-13)15-9-26-31(3)10-15/h9-10,13-14,16-17H,4-8H2,1-3H3/t13-,14?,16?,17-/m0/s1.
What are the key properties of 6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine?
6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine has a molecular weight of 446.48 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-4-[3-(trifluoromethyl)cyclobutyl]pteridine is sourced from PubChem (CID 157044614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).