4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane

C29H30F2N6O — CID 177137322

IUPAC4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane
SMILESCC.Cc1nc2nc(C3CCOC(c4ccc5ncn(C)c5c4)C3)nc(-c3ccc(F)cc3F)c2nc1C
InChIInChI=1S/C27H24F2N6O.C2H6/c1-14-15(2)32-27-25(31-14)24(19-6-5-18(28)12-20(19)29)33-26(34-27)17-8-9-36-23(11-17)16-4-7-21-22(10-16)35(3)13-30-21;1-2/h4-7,10,12-13,17,23H,8-9,11H2,1-3H3;1-2H3
InChIKeyMLOLKSDQKGUNQJ-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.53
Rot. Bonds3

About 4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane

4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane (PubChem CID 177137322) has the molecular formula C29H30F2N6O and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane
PubChem CID177137322
Molecular FormulaC29H30F2N6O
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane
SMILESCC.Cc1nc2nc(C3CCOC(c4ccc5ncn(C)c5c4)C3)nc(-c3ccc(F)cc3F)c2nc1C
InChIInChI=1S/C27H24F2N6O.C2H6/c1-14-15(2)32-27-25(31-14)24(19-6-5-18(28)12-20(19)29)33-26(34-27)17-8-9-36-23(11-17)16-4-7-21-22(10-16)35(3)13-30-21;1-2/h4-7,10,12-13,17,23H,8-9,11H2,1-3H3;1-2H3
InChIKeyMLOLKSDQKGUNQJ-UHFFFAOYSA-N
XLogP6.53
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,4-difluorophenyl)-6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridine
CID 157045282
2-[2-(5-cyclopropyl-1-methylpyrazol-3-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylpteridine
CID 166122917
2-[2-(2-cyclopropyltriazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylpteridine
CID 166121771
4-(2,4-difluorophenyl)-2-[(2R,4S)-2-(6-methoxy-2-pyridinyl)oxan-4-yl]-6,7-dimethylpteridine
CID 166122662
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
4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine
CID 157044971
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6-methoxy-7-methylpteridine
CID 166123010
4-(4-chloro-2,3-difluorophenyl)-6,7-dimethyl-2-[2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridine
CID 157045658
5-[(2R)-4-[5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazin-7-yl]oxan-2-yl]-1-methylpyridin-2-one
CID 177138493
7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine
CID 168887641
7-(2,4-difluorophenyl)-2-methyl-5-[2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine
CID 168887844

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane?
The IUPAC name of 4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane (CID 177137322) is 4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane.
What is the SMILES notation for 4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane?
The canonical SMILES for 4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane is CC.Cc1nc2nc(C3CCOC(c4ccc5ncn(C)c5c4)C3)nc(-c3ccc(F)cc3F)c2nc1C.
What is the InChIKey of 4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane?
The InChIKey is MLOLKSDQKGUNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O.C2H6/c1-14-15(2)32-27-25(31-14)24(19-6-5-18(28)12-20(19)29)33-26(34-27)17-8-9-36-23(11-17)16-4-7-21-22(10-16)35(3)13-30-21;1-2/h4-7,10,12-13,17,23H,8-9,11H2,1-3H3;1-2H3.
What are the key properties of 4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane?
4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane has a molecular weight of 516.60 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-6,7-dimethyl-2-[2-(3-methylbenzimidazol-5-yl)oxan-4-yl]pteridine;ethane is sourced from PubChem (CID 177137322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).