(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine

C25H25F2N7O — CID 166121864

IUPAC(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine
SMILES[2H]C([2H])([2H])c1nc2nc(N3C[C@@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2nc1C([2H])([2H])[2H]
InChIInChI=1S/C25H25F2N7O/c1-13-10-33(12-21(35-13)16-9-28-34(11-16)18-5-6-18)25-31-22(19-7-4-17(26)8-20(19)27)23-24(32-25)30-15(3)14(2)29-23/h4,7-9,11,13,18,21H,5-6,10,12H2,1-3H3/t13-,21-/m1/s1/i2D3,3D3
InChIKeyCADKMEHUCMRMKI-VTKIUODYSA-N
MW483.56 g/mol
LogP4.48
Rot. Bonds6

About (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine

(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine (PubChem CID 166121864) has the molecular formula C25H25F2N7O and a molecular weight of 483.56 g/mol. Its IUPAC name is (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine.

Molecular Properties

Compound Name(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine
PubChem CID166121864
Molecular FormulaC25H25F2N7O
Molecular Weight483.56 g/mol
Exact Mass483.25
IUPAC Name(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine
SMILES[2H]C([2H])([2H])c1nc2nc(N3C[C@@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2nc1C([2H])([2H])[2H]
InChIInChI=1S/C25H25F2N7O/c1-13-10-33(12-21(35-13)16-9-28-34(11-16)18-5-6-18)25-31-22(19-7-4-17(26)8-20(19)27)23-24(32-25)30-15(3)14(2)29-23/h4,7-9,11,13,18,21H,5-6,10,12H2,1-3H3/t13-,21-/m1/s1/i2D3,3D3
InChIKeyCADKMEHUCMRMKI-VTKIUODYSA-N
XLogP4.48
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine
CID 166123073
(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044918
(2R,6R)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157045344
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine
CID 166122547
(2R,6S)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)morpholine
CID 166121706
(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine
CID 168887841
(2S,6S)-4-[4-(4-chloro-2-fluorophenyl)-7-methylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044817
methyl 2-[2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-4-(2,4-difluorophenyl)-7-methylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 177137133
2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-(4,5-dihydro-1,3-oxazol-2-yl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-6-methylmorpholine
CID 177137237
2-(1-cyclopropylpyrazol-4-yl)-4-[5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazin-7-yl]-6-methylmorpholine
CID 157045015
6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 170711577
2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine
CID 166121392

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine?
The IUPAC name of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine (CID 166121864) is (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine.
What is the SMILES notation for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine?
The canonical SMILES for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine is [2H]C([2H])([2H])c1nc2nc(N3C[C@@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2nc1C([2H])([2H])[2H].
What is the InChIKey of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine?
The InChIKey is CADKMEHUCMRMKI-VTKIUODYSA-N. The full InChI is InChI=1S/C25H25F2N7O/c1-13-10-33(12-21(35-13)16-9-28-34(11-16)18-5-6-18)25-31-22(19-7-4-17(26)8-20(19)27)23-24(32-25)30-15(3)14(2)29-23/h4,7-9,11,13,18,21H,5-6,10,12H2,1-3H3/t13-,21-/m1/s1/i2D3,3D3.
What are the key properties of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine?
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine has a molecular weight of 483.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine is sourced from PubChem (CID 166121864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).