2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine

C25H30F2N6O — CID 166123326

IUPAC2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine
SMILESCc1nc2nc([C@@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(C3CCC(F)(F)CC3)c2nc1C
InChIInChI=1S/C25H30F2N6O/c1-14-15(2)30-24-22(29-14)21(16-5-8-25(26,27)9-6-16)31-23(32-24)17-7-10-34-20(11-17)18-12-28-33(13-18)19-3-4-19/h12-13,16-17,19-20H,3-11H2,1-2H3/t17-,20-/m1/s1
InChIKeyPBPIJIHUPFOLFC-YLJYHZDGSA-N
MW468.55 g/mol
LogP5.50
Rot. Bonds4

About 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine

2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine (PubChem CID 166123326) has the molecular formula C25H30F2N6O and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine.

Molecular Properties

Compound Name2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine
PubChem CID166123326
Molecular FormulaC25H30F2N6O
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine
SMILESCc1nc2nc([C@@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(C3CCC(F)(F)CC3)c2nc1C
InChIInChI=1S/C25H30F2N6O/c1-14-15(2)30-24-22(29-14)21(16-5-8-25(26,27)9-6-16)31-23(32-24)17-7-10-34-20(11-17)18-12-28-33(13-18)19-3-4-19/h12-13,16-17,19-20H,3-11H2,1-2H3/t17-,20-/m1/s1
InChIKeyPBPIJIHUPFOLFC-YLJYHZDGSA-N
XLogP5.50
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4,4-difluorocyclohexyl)-6,7-dimethyl-2-[(2S,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine
CID 157045008
(2S)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridin-2-yl]morpholine
CID 157045644
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)pteridine
CID 166123081
2-[(2R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-(2,4,6-trifluorophenyl)pteridine
CID 166121798
2-[(2R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine
CID 166122367
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine
CID 166121829
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)pteridine
CID 166123349
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine
CID 166123351
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine
CID 166121512
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(6-methoxy-3-pyridinyl)-6,7-dimethylpteridine
CID 166123288
2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine
CID 166122466
2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine
CID 157044785

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine?
The IUPAC name of 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine (CID 166123326) is 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine.
What is the SMILES notation for 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine?
The canonical SMILES for 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine is Cc1nc2nc([C@@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(C3CCC(F)(F)CC3)c2nc1C.
What is the InChIKey of 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine?
The InChIKey is PBPIJIHUPFOLFC-YLJYHZDGSA-N. The full InChI is InChI=1S/C25H30F2N6O/c1-14-15(2)30-24-22(29-14)21(16-5-8-25(26,27)9-6-16)31-23(32-24)17-7-10-34-20(11-17)18-12-28-33(13-18)19-3-4-19/h12-13,16-17,19-20H,3-11H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine?
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine has a molecular weight of 468.55 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine is sourced from PubChem (CID 166123326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).