2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine

C25H27F3N6O — CID 157044414

IUPAC2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine
SMILESCc1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(C34CC(C(F)(F)F)(C3)C4)c2nc1C
InChIInChI=1S/C25H27F3N6O/c1-13-14(2)31-22-19(30-13)20(23-10-24(11-23,12-23)25(26,27)28)32-21(33-22)15-5-6-35-18(7-15)16-8-29-34(9-16)17-3-4-17/h8-9,15,17-18H,3-7,10-12H2,1-2H3/t15-,18+,23?,24?/m0/s1
InChIKeyWEXUXLARMLCMST-SWSBHHJJSA-N
MW484.53 g/mol
LogP5.19
Rot. Bonds4

About 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine

2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine (PubChem CID 157044414) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine.

Molecular Properties

Compound Name2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine
PubChem CID157044414
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine
SMILESCc1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(C34CC(C(F)(F)F)(C3)C4)c2nc1C
InChIInChI=1S/C25H27F3N6O/c1-13-14(2)31-22-19(30-13)20(23-10-24(11-23,12-23)25(26,27)28)32-21(33-22)15-5-6-35-18(7-15)16-8-29-34(9-16)17-3-4-17/h8-9,15,17-18H,3-7,10-12H2,1-2H3/t15-,18+,23?,24?/m0/s1
InChIKeyWEXUXLARMLCMST-SWSBHHJJSA-N
XLogP5.19
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine?
The IUPAC name of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine (CID 157044414) is 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine.
What is the SMILES notation for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine?
The canonical SMILES for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine is Cc1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(C34CC(C(F)(F)F)(C3)C4)c2nc1C.
What is the InChIKey of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine?
The InChIKey is WEXUXLARMLCMST-SWSBHHJJSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-13-14(2)31-22-19(30-13)20(23-10-24(11-23,12-23)25(26,27)28)32-21(33-22)15-5-6-35-18(7-15)16-8-29-34(9-16)17-3-4-17/h8-9,15,17-18H,3-7,10-12H2,1-2H3/t15-,18+,23?,24?/m0/s1.
What are the key properties of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine?
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine has a molecular weight of 484.53 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine is sourced from PubChem (CID 157044414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).