4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine

C24H22ClF2N5O — CID 157045501

IUPAC4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine
SMILESCc1cc(C2CCCCO2)ccn1.Cc1cnc2c(-c3ccc(Cl)c(F)c3F)ncnc2n1
InChIInChI=1S/C13H7ClF2N4.C11H15NO/c1-6-4-17-12-11(18-5-19-13(12)20-6)7-2-3-8(14)10(16)9(7)15;1-9-8-10(5-6-12-9)11-4-2-3-7-13-11/h2-5H,1H3;5-6,8,11H,2-4,7H2,1H3
InChIKeyJWKDVTWWTGYVON-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.96
Rot. Bonds2

About 4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine

4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine (PubChem CID 157045501) has the molecular formula C24H22ClF2N5O and a molecular weight of 469.92 g/mol. Its IUPAC name is 4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine.

Molecular Properties

Compound Name4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine
PubChem CID157045501
Molecular FormulaC24H22ClF2N5O
Molecular Weight469.92 g/mol
Exact Mass469.15
IUPAC Name4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine
SMILESCc1cc(C2CCCCO2)ccn1.Cc1cnc2c(-c3ccc(Cl)c(F)c3F)ncnc2n1
InChIInChI=1S/C13H7ClF2N4.C11H15NO/c1-6-4-17-12-11(18-5-19-13(12)20-6)7-2-3-8(14)10(16)9(7)15;1-9-8-10(5-6-12-9)11-4-2-3-7-13-11/h2-5H,1H3;5-6,8,11H,2-4,7H2,1H3
InChIKeyJWKDVTWWTGYVON-UHFFFAOYSA-N
XLogP5.96
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-fluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine
CID 157044908
4-(4-chloro-2,3-difluorophenyl)-6,7-dimethyl-2-[2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridine
CID 157045658
10-(4-chloro-2,3-difluorophenyl)-12-[2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-oxa-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152361
4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole
CID 166122429
1-cyclopropyl-4-(oxan-2-yl)pyrazole;4-(2-fluoro-4-methoxyphenyl)-6,7-dimethylpteridine
CID 166122263
4-(2,4-difluorophenyl)-6,7-dimethylpteridine;1-(2-fluoroethyl)-4-(oxan-2-yl)pyrazole
CID 166122042
4-(2,4-difluorophenyl)-6,7-dimethylpteridine;4-[(2R)-oxan-2-yl]-1-(oxetan-3-yl)pyrazole
CID 166122277
6-chloro-4-(2,4-difluorophenyl)-7-methylpyrido[2,3-d]pyrimidine;1-cyclopropyl-4-(oxan-2-yl)pyrazole
CID 166122557
2-fluoro-4-(oxolan-2-yl)pyridine
CID 154715246
2-bromo-4-(oxan-2-yl)pyridine
CID 130132081
4-(2,4-difluorophenyl)-6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridine
CID 157045282
(2S)-4-[4-(4-chloro-2,5-difluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine
CID 157045863

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine?
The IUPAC name of 4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine (CID 157045501) is 4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine.
What is the SMILES notation for 4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine?
The canonical SMILES for 4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine is Cc1cc(C2CCCCO2)ccn1.Cc1cnc2c(-c3ccc(Cl)c(F)c3F)ncnc2n1.
What is the InChIKey of 4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine?
The InChIKey is JWKDVTWWTGYVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2N4.C11H15NO/c1-6-4-17-12-11(18-5-19-13(12)20-6)7-2-3-8(14)10(16)9(7)15;1-9-8-10(5-6-12-9)11-4-2-3-7-13-11/h2-5H,1H3;5-6,8,11H,2-4,7H2,1H3.
What are the key properties of 4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine?
4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine has a molecular weight of 469.92 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,3-difluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine is sourced from PubChem (CID 157045501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).