4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole

C26H25FN4O2 — CID 155552942

IUPAC4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(C)c(C2CN(Cc3ccc(F)cc3)c3nc(-c4c(C)noc4C)ncc32)c1
InChIInChI=1S/C26H25FN4O2/c1-15-5-10-20(32-4)11-21(15)23-14-31(13-18-6-8-19(27)9-7-18)26-22(23)12-28-25(29-26)24-16(2)30-33-17(24)3/h5-12,23H,13-14H2,1-4H3
InChIKeyXVQWIEQBMBHQCB-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.36
Rot. Bonds5

About 4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole

4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 155552942) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID155552942
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(C)c(C2CN(Cc3ccc(F)cc3)c3nc(-c4c(C)noc4C)ncc32)c1
InChIInChI=1S/C26H25FN4O2/c1-15-5-10-20(32-4)11-21(15)23-14-31(13-18-6-8-19(27)9-7-18)26-22(23)12-28-25(29-26)24-16(2)30-33-17(24)3/h5-12,23H,13-14H2,1-4H3
InChIKeyXVQWIEQBMBHQCB-UHFFFAOYSA-N
XLogP5.36
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

2-(2,3-Difluorophenyl)-5-[[3-[2-(trifluoromethyl)-4-propoxyphenyl]isoxazole-5-yl]methyl]-5H-imidazo[4,5-d]pyridazine
CID 46700886
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine
CID 3233156
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 3235123
5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 3235215
N-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-(4-methoxyphenyl)propyl]imidazo[1,2-a]pyridin-3-amine
CID 137409169
N-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-3-amine
CID 146589317
N-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[1,2-a]pyridin-3-amine
CID 146589318
US10633389, Example 247-3
CID 90425554
US10633389, Example 266-3
CID 118881462
US9796708, Example 465
CID 139208107
3-(3-fluoro-4-methoxyphenyl)-N-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,2-oxazol-5-amine
CID 156368994
3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 16023250

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole (CID 155552942) is 4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole is COc1ccc(C)c(C2CN(Cc3ccc(F)cc3)c3nc(-c4c(C)noc4C)ncc32)c1.
What is the InChIKey of 4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is XVQWIEQBMBHQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-15-5-10-20(32-4)11-21(15)23-14-31(13-18-6-8-19(27)9-7-18)26-22(23)12-28-25(29-26)24-16(2)30-33-17(24)3/h5-12,23H,13-14H2,1-4H3.
What are the key properties of 4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole?
4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 444.51 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(4-fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 155552942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).