(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine

C25H25ClFN7O — CID 157044918

IUPAC(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
SMILESCc1nc2nc(N3C[C@@H](c4cnn(C5CC5)c4)O[C@@H](C)C3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C25H25ClFN7O/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-/m0/s1
InChIKeyKMOHCSDVRNUTBF-ZSEKCTLFSA-N
MW493.97 g/mol
LogP4.99
Rot. Bonds4

About (2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine

(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine (PubChem CID 157044918) has the molecular formula C25H25ClFN7O and a molecular weight of 493.97 g/mol. Its IUPAC name is (2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
PubChem CID157044918
Molecular FormulaC25H25ClFN7O
Molecular Weight493.97 g/mol
Exact Mass493.18
IUPAC Name(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
SMILESCc1nc2nc(N3C[C@@H](c4cnn(C5CC5)c4)O[C@@H](C)C3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C25H25ClFN7O/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-/m0/s1
InChIKeyKMOHCSDVRNUTBF-ZSEKCTLFSA-N
XLogP4.99
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,6R)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157045344
(2S,6S)-4-[4-(4-chloro-2-fluorophenyl)-7-methylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044817
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine
CID 166122547
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine
CID 166121864
(2R,6S)-4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethylpyrido[2,3-b]pyrazin-6-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 166122080
4-[6-(4-chloro-2-fluorophenyl)-2,3-dimethylpyrido[2,3-b]pyrazin-8-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 166122594
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine
CID 166123073
8-(4-chloro-2-fluorophenyl)-6-[(2R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 168887474
4-(4-chloro-2-fluorophenyl)-2-[3-(1-cyclopropylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine
CID 166834602
(2R,6S)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)morpholine
CID 166121706
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
(2R,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(5-methylthiophen-2-yl)pteridin-2-yl]-6-methylmorpholine
CID 166121862

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine?
The IUPAC name of (2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine (CID 157044918) is (2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine.
What is the SMILES notation for (2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine?
The canonical SMILES for (2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine is Cc1nc2nc(N3C[C@@H](c4cnn(C5CC5)c4)O[C@@H](C)C3)nc(-c3ccc(Cl)cc3F)c2nc1C.
What is the InChIKey of (2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine?
The InChIKey is KMOHCSDVRNUTBF-ZSEKCTLFSA-N. The full InChI is InChI=1S/C25H25ClFN7O/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-/m0/s1.
What are the key properties of (2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine?
(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine has a molecular weight of 493.97 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine is sourced from PubChem (CID 157044918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).