(2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine

C22H20F3N7O — CID 157044457

IUPAC(2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc(-c3cc(F)c(F)c(F)c3)c2nc1C
InChIInChI=1S/C22H20F3N7O/c1-11-12(2)28-21-20(27-11)19(13-6-15(23)18(25)16(24)7-13)29-22(30-21)32-4-5-33-17(10-32)14-8-26-31(3)9-14/h6-9,17H,4-5,10H2,1-3H3/t17-/m1/s1
InChIKeyYBWLUWCABQKCKX-QGZVFWFLSA-N
MW455.44 g/mol
LogP3.43
Rot. Bonds3

About (2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine

(2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (PubChem CID 157044457) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is (2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
PubChem CID157044457
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name(2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc(-c3cc(F)c(F)c(F)c3)c2nc1C
InChIInChI=1S/C22H20F3N7O/c1-11-12(2)28-21-20(27-11)19(13-6-15(23)18(25)16(24)7-13)29-22(30-21)32-4-5-33-17(10-32)14-8-26-31(3)9-14/h6-9,17H,4-5,10H2,1-3H3/t17-/m1/s1
InChIKeyYBWLUWCABQKCKX-QGZVFWFLSA-N
XLogP3.43
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The IUPAC name of (2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (CID 157044457) is (2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.
What is the SMILES notation for (2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The canonical SMILES for (2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is Cc1nc2nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc(-c3cc(F)c(F)c(F)c3)c2nc1C.
What is the InChIKey of (2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The InChIKey is YBWLUWCABQKCKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20F3N7O/c1-11-12(2)28-21-20(27-11)19(13-6-15(23)18(25)16(24)7-13)29-22(30-21)32-4-5-33-17(10-32)14-8-26-31(3)9-14/h6-9,17H,4-5,10H2,1-3H3/t17-/m1/s1.
What are the key properties of (2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
(2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine has a molecular weight of 455.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is sourced from PubChem (CID 157044457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).