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

C22H20F3N7O — CID 157044352

IUPAC4-[6,7-dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCOC(c4cnn(C)c4)C3)nc(-c3ccc(F)c(F)c3F)c2nc1C
InChIInChI=1S/C22H20F3N7O/c1-11-12(2)28-21-20(27-11)19(14-4-5-15(23)18(25)17(14)24)29-22(30-21)32-6-7-33-16(10-32)13-8-26-31(3)9-13/h4-5,8-9,16H,6-7,10H2,1-3H3
InChIKeyWGKAKSZEHGWPGD-UHFFFAOYSA-N
MW455.44 g/mol
LogP3.43
Rot. Bonds3

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

4-[6,7-dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (PubChem CID 157044352) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is 4-[6,7-dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.

Molecular Properties

Compound Name4-[6,7-dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
PubChem CID157044352
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name4-[6,7-dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCOC(c4cnn(C)c4)C3)nc(-c3ccc(F)c(F)c3F)c2nc1C
InChIInChI=1S/C22H20F3N7O/c1-11-12(2)28-21-20(27-11)19(14-4-5-15(23)18(25)17(14)24)29-22(30-21)32-6-7-33-16(10-32)13-8-26-31(3)9-13/h4-5,8-9,16H,6-7,10H2,1-3H3
InChIKeyWGKAKSZEHGWPGD-UHFFFAOYSA-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 4-[6,7-dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The IUPAC name of 4-[6,7-dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (CID 157044352) is 4-[6,7-dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.
What is the SMILES notation for 4-[6,7-dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The canonical SMILES for 4-[6,7-dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is Cc1nc2nc(N3CCOC(c4cnn(C)c4)C3)nc(-c3ccc(F)c(F)c3F)c2nc1C.
What is the InChIKey of 4-[6,7-dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The InChIKey is WGKAKSZEHGWPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c1-11-12(2)28-21-20(27-11)19(14-4-5-15(23)18(25)17(14)24)29-22(30-21)32-6-7-33-16(10-32)13-8-26-31(3)9-13/h4-5,8-9,16H,6-7,10H2,1-3H3.
What are the key properties of 4-[6,7-dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
4-[6,7-dimethyl-4-(2,3,4-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 4-[6,7-dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is sourced from PubChem (CID 157044352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).