4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine

C24H22ClFN6O — CID 157044476

IUPAC4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine
SMILESCc1ncc([C@H]2C[C@@H](c3nc(-c4ccc(Cl)cc4F)c4nc(C)c(C)nc4n3)CCO2)cn1
InChIInChI=1S/C24H22ClFN6O/c1-12-13(2)30-24-22(29-12)21(18-5-4-17(25)9-19(18)26)31-23(32-24)15-6-7-33-20(8-15)16-10-27-14(3)28-11-16/h4-5,9-11,15,20H,6-8H2,1-3H3/t15-,20+/m0/s1
InChIKeyOSODVIINYNBVOM-MGPUTAFESA-N
MW464.93 g/mol
LogP5.23
Rot. Bonds3

About 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine

4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine (PubChem CID 157044476) has the molecular formula C24H22ClFN6O and a molecular weight of 464.93 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine
PubChem CID157044476
Molecular FormulaC24H22ClFN6O
Molecular Weight464.93 g/mol
Exact Mass464.15
IUPAC Name4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine
SMILESCc1ncc([C@H]2C[C@@H](c3nc(-c4ccc(Cl)cc4F)c4nc(C)c(C)nc4n3)CCO2)cn1
InChIInChI=1S/C24H22ClFN6O/c1-12-13(2)30-24-22(29-12)21(18-5-4-17(25)9-19(18)26)31-23(32-24)15-6-7-33-20(8-15)16-10-27-14(3)28-11-16/h4-5,9-11,15,20H,6-8H2,1-3H3/t15-,20+/m0/s1
InChIKeyOSODVIINYNBVOM-MGPUTAFESA-N
XLogP5.23
TPSA86.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine
CID 157045272
4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine
CID 157044971
4-(2,4-difluorophenyl)-6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridine
CID 157045282
4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine
CID 166122783
4-(4-chloro-2,3-difluorophenyl)-6,7-dimethyl-2-[2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridine
CID 157045658
4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2S,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine
CID 157045878
4-(4-chloro-2-fluorophenyl)-2-cyclohexyl-6,7-dimethylpteridine
CID 166122261
4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpyrido[2,3-d]pyrimidine
CID 157044857
4-(4-chloro-2-fluorophenyl)-2-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpyrido[2,3-d]pyrimidine
CID 157045736
4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane
CID 177137322
4-(2,4-difluorophenyl)-2-[(2R,4S)-2-(6-methoxy-2-pyridinyl)oxan-4-yl]-6,7-dimethylpteridine
CID 166122662
2-[2-(2-cyclopropyltriazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylpteridine
CID 166121771

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine (CID 157044476) is 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine is Cc1ncc([C@H]2C[C@@H](c3nc(-c4ccc(Cl)cc4F)c4nc(C)c(C)nc4n3)CCO2)cn1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine?
The InChIKey is OSODVIINYNBVOM-MGPUTAFESA-N. The full InChI is InChI=1S/C24H22ClFN6O/c1-12-13(2)30-24-22(29-12)21(18-5-4-17(25)9-19(18)26)31-23(32-24)15-6-7-33-20(8-15)16-10-27-14(3)28-11-16/h4-5,9-11,15,20H,6-8H2,1-3H3/t15-,20+/m0/s1.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine?
4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine has a molecular weight of 464.93 g/mol, XLogP of 5.23, 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,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine is sourced from PubChem (CID 157044476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).