2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C26H24FN5O — CID 159810377

IUPAC2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1c(F)cccc1-c1ncc2c(n1)N(Cc1ccc(-c3nccn3C)cc1)C(=O)C2
InChIInChI=1S/C26H24FN5O/c1-16(2)23-20(5-4-6-21(23)27)24-29-14-19-13-22(33)32(26(19)30-24)15-17-7-9-18(10-8-17)25-28-11-12-31(25)3/h4-12,14,16H,13,15H2,1-3H3
InChIKeyITWQULSUZJQQDZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.90
Rot. Bonds5

About 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159810377) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID159810377
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC Name2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1c(F)cccc1-c1ncc2c(n1)N(Cc1ccc(-c3nccn3C)cc1)C(=O)C2
InChIInChI=1S/C26H24FN5O/c1-16(2)23-20(5-4-6-21(23)27)24-29-14-19-13-22(33)32(26(19)30-24)15-17-7-9-18(10-8-17)25-28-11-12-31(25)3/h4-12,14,16H,13,15H2,1-3H3
InChIKeyITWQULSUZJQQDZ-UHFFFAOYSA-N
XLogP4.90
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158042379
7-[[4-(5-methyl-1-propan-2-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159536722
2-(2-ethyl-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160615122
7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158016717
7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158547040
2-(2-ethoxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157232026
2-[2-(3-methoxybutoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 161238977
7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157394842
7-[[4-(5-methyltetrazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160815590
7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 167672376
7-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(5-fluoro-2-propan-2-yl-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 167619366
7-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(5-fluoro-2-propan-2-yl-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane
CID 159575054

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159810377) is 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1c(F)cccc1-c1ncc2c(n1)N(Cc1ccc(-c3nccn3C)cc1)C(=O)C2.
What is the InChIKey of 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ITWQULSUZJQQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-16(2)23-20(5-4-6-21(23)27)24-29-14-19-13-22(33)32(26(19)30-24)15-17-7-9-18(10-8-17)25-28-11-12-31(25)3/h4-12,14,16H,13,15H2,1-3H3.
What are the key properties of 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 441.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159810377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).