(2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine

C20H23F3N8O — CID 157045404

IUPAC(2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc(N3CC(C(F)(F)F)C3)c2nc1C
InChIInChI=1S/C20H23F3N8O/c1-11-12(2)26-17-16(25-11)18(31-8-14(9-31)20(21,22)23)28-19(27-17)30-4-5-32-15(10-30)13-6-24-29(3)7-13/h6-7,14-15H,4-5,8-10H2,1-3H3/t15-/m1/s1
InChIKeyDTASHIRVNXNLID-OAHLLOKOSA-N
MW448.45 g/mol
LogP2.35
Rot. Bonds3

About (2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine

(2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (PubChem CID 157045404) has the molecular formula C20H23F3N8O and a molecular weight of 448.45 g/mol. Its IUPAC name is (2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
PubChem CID157045404
Molecular FormulaC20H23F3N8O
Molecular Weight448.45 g/mol
Exact Mass448.19
IUPAC Name(2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc(N3CC(C(F)(F)F)C3)c2nc1C
InChIInChI=1S/C20H23F3N8O/c1-11-12(2)26-17-16(25-11)18(31-8-14(9-31)20(21,22)23)28-19(27-17)30-4-5-32-15(10-30)13-6-24-29(3)7-13/h6-7,14-15H,4-5,8-10H2,1-3H3/t15-/m1/s1
InChIKeyDTASHIRVNXNLID-OAHLLOKOSA-N
XLogP2.35
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157045234
(2R)-4-[4-[(3R)-3-fluoropiperidin-1-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157045280
4-[6,7-dimethyl-4-(3,3,3-trifluoropropyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157044853
4-[4-(3,3-difluorocyclobutyl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157044597
(2R)-4-[6,7-dimethyl-4-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 166834526
(2S)-4-[6,7-dimethyl-4-(6-methyl-3-pyridinyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157045160
4-(6,7-dimethylpteridin-2-yl)-2-(1-methylpyrazol-4-yl)morpholine
CID 157045930
4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]morpholine;1-methylpyrazole
CID 157045447
4-(8-chloro-2,3-dimethylpyrido[2,3-b]pyrazin-6-yl)-2-(1-methylpyrazol-4-yl)morpholine
CID 174185347
(2S)-4-[4-(4,4-dimethylcyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157045364
2-(1-methylpyrazol-4-yl)-4-(5-methylpyrimidin-2-yl)morpholine
CID 133404065
(2S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pyrido[2,3-d]pyrimidin-2-yl]morpholine
CID 157045293

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The IUPAC name of (2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (CID 157045404) is (2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.
What is the SMILES notation for (2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The canonical SMILES for (2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is Cc1nc2nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc(N3CC(C(F)(F)F)C3)c2nc1C.
What is the InChIKey of (2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The InChIKey is DTASHIRVNXNLID-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23F3N8O/c1-11-12(2)26-17-16(25-11)18(31-8-14(9-31)20(21,22)23)28-19(27-17)30-4-5-32-15(10-30)13-6-24-29(3)7-13/h6-7,14-15H,4-5,8-10H2,1-3H3/t15-/m1/s1.
What are the key properties of (2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
(2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine has a molecular weight of 448.45 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is sourced from PubChem (CID 157045404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).