4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine

C25H24ClFN6O2 — CID 166122783

IUPAC4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine
SMILESCOc1nc2c(-c3ccc(Cl)cc3F)nc(C3CCOC(c4cnn(C5CC5)c4)C3)nc2nc1C
InChIInChI=1S/C25H24ClFN6O2/c1-13-25(34-2)31-22-21(18-6-3-16(26)10-19(18)27)30-23(32-24(22)29-13)14-7-8-35-20(9-14)15-11-28-33(12-15)17-4-5-17/h3,6,10-12,14,17,20H,4-5,7-9H2,1-2H3
InChIKeyMZXDKZDGLIVPNI-UHFFFAOYSA-N
MW494.96 g/mol
LogP5.36
Rot. Bonds5

About 4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine

4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine (PubChem CID 166122783) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine
PubChem CID166122783
Molecular FormulaC25H24ClFN6O2
Molecular Weight494.96 g/mol
Exact Mass494.16
IUPAC Name4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine
SMILESCOc1nc2c(-c3ccc(Cl)cc3F)nc(C3CCOC(c4cnn(C5CC5)c4)C3)nc2nc1C
InChIInChI=1S/C25H24ClFN6O2/c1-13-25(34-2)31-22-21(18-6-3-16(26)10-19(18)27)30-23(32-24(22)29-13)14-7-8-35-20(9-14)15-11-28-33(12-15)17-4-5-17/h3,6,10-12,14,17,20H,4-5,7-9H2,1-2H3
InChIKeyMZXDKZDGLIVPNI-UHFFFAOYSA-N
XLogP5.36
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.96
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6-methoxy-7-methylpteridine
CID 166123010
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-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine
CID 157044971
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine
CID 166121512
4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine
CID 166561399
2-[(2R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-(2,4,6-trifluorophenyl)pteridine
CID 166121798
5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine
CID 166561383
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine
CID 166123351
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(6-methoxy-3-pyridinyl)-6,7-dimethylpteridine
CID 166123288
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,4S)-2-(2-methylpyrimidin-5-yl)oxan-4-yl]pteridine
CID 157044476

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine (CID 166122783) is 4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine is COc1nc2c(-c3ccc(Cl)cc3F)nc(C3CCOC(c4cnn(C5CC5)c4)C3)nc2nc1C.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine?
The InChIKey is MZXDKZDGLIVPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c1-13-25(34-2)31-22-21(18-6-3-16(26)10-19(18)27)30-23(32-24(22)29-13)14-7-8-35-20(9-14)15-11-28-33(12-15)17-4-5-17/h3,6,10-12,14,17,20H,4-5,7-9H2,1-2H3.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine?
4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine has a molecular weight of 494.96 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine is sourced from PubChem (CID 166122783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).