4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine

C23H22ClFN6O — CID 157044971

IUPAC4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine
SMILESCc1nc2nc([C@@H]3CCO[C@@H](c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C23H22ClFN6O/c1-12-13(2)28-23-21(27-12)20(17-5-4-16(24)9-18(17)25)29-22(30-23)14-6-7-32-19(8-14)15-10-26-31(3)11-15/h4-5,9-11,14,19H,6-8H2,1-3H3/t14-,19-/m1/s1
InChIKeyVYOKSNAATNTONM-AUUYWEPGSA-N
MW452.92 g/mol
LogP4.86
Rot. Bonds3

About 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine

4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine (PubChem CID 157044971) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine
PubChem CID157044971
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC Name4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine
SMILESCc1nc2nc([C@@H]3CCO[C@@H](c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C23H22ClFN6O/c1-12-13(2)28-23-21(27-12)20(17-5-4-16(24)9-18(17)25)29-22(30-23)14-6-7-32-19(8-14)15-10-26-31(3)11-15/h4-5,9-11,14,19H,6-8H2,1-3H3/t14-,19-/m1/s1
InChIKeyVYOKSNAATNTONM-AUUYWEPGSA-N
XLogP4.86
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine (CID 157044971) is 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine is Cc1nc2nc([C@@H]3CCO[C@@H](c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine?
The InChIKey is VYOKSNAATNTONM-AUUYWEPGSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-12-13(2)28-23-21(27-12)20(17-5-4-16(24)9-18(17)25)29-22(30-23)14-6-7-32-19(8-14)15-10-26-31(3)11-15/h4-5,9-11,14,19H,6-8H2,1-3H3/t14-,19-/m1/s1.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine?
4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine has a molecular weight of 452.92 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine is sourced from PubChem (CID 157044971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).