(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine

C23H25F3N6O — CID 167284147

IUPAC(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine
SMILESC=C(CCc1nc(N2CCO[C@H](c3ccnc(C)c3)C2)nc2nc(C)c(C)nc12)C(F)(F)F
InChIInChI=1S/C23H25F3N6O/c1-13(23(24,25)26)5-6-18-20-21(29-16(4)15(3)28-20)31-22(30-18)32-9-10-33-19(12-32)17-7-8-27-14(2)11-17/h7-8,11,19H,1,5-6,9-10,12H2,2-4H3/t19-/m0/s1
InChIKeyNBPIWJMSVKPHGA-IBGZPJMESA-N
MW458.49 g/mol
LogP4.37
Rot. Bonds5

About (2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine

(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine (PubChem CID 167284147) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is (2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine.

Molecular Properties

Compound Name(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine
PubChem CID167284147
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine
SMILESC=C(CCc1nc(N2CCO[C@H](c3ccnc(C)c3)C2)nc2nc(C)c(C)nc12)C(F)(F)F
InChIInChI=1S/C23H25F3N6O/c1-13(23(24,25)26)5-6-18-20-21(29-16(4)15(3)28-20)31-22(30-18)32-9-10-33-19(12-32)17-7-8-27-14(2)11-17/h7-8,11,19H,1,5-6,9-10,12H2,2-4H3/t19-/m0/s1
InChIKeyNBPIWJMSVKPHGA-IBGZPJMESA-N
XLogP4.37
TPSA76.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine?
The IUPAC name of (2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine (CID 167284147) is (2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine.
What is the SMILES notation for (2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine?
The canonical SMILES for (2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine is C=C(CCc1nc(N2CCO[C@H](c3ccnc(C)c3)C2)nc2nc(C)c(C)nc12)C(F)(F)F.
What is the InChIKey of (2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine?
The InChIKey is NBPIWJMSVKPHGA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-13(23(24,25)26)5-6-18-20-21(29-16(4)15(3)28-20)31-22(30-18)32-9-10-33-19(12-32)17-7-8-27-14(2)11-17/h7-8,11,19H,1,5-6,9-10,12H2,2-4H3/t19-/m0/s1.
What are the key properties of (2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine?
(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine has a molecular weight of 458.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)but-3-enyl]pteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine is sourced from PubChem (CID 167284147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).