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

C27H26FN5O — CID 158773899

IUPAC7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cn(C)c(-c2ccc(CN3C(=O)Cc4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)n1
InChIInChI=1S/C27H26FN5O/c1-16(2)24-21(6-5-7-22(24)28)25-29-13-20-12-23(34)33(27(20)31-25)15-18-8-10-19(11-9-18)26-30-17(3)14-32(26)4/h5-11,13-14,16H,12,15H2,1-4H3
InChIKeyJIVORPKKJVGNJW-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.20
Rot. Bonds5

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

7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158773899) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158773899
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cn(C)c(-c2ccc(CN3C(=O)Cc4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)n1
InChIInChI=1S/C27H26FN5O/c1-16(2)24-21(6-5-7-22(24)28)25-29-13-20-12-23(34)33(27(20)31-25)15-18-8-10-19(11-9-18)26-30-17(3)14-32(26)4/h5-11,13-14,16H,12,15H2,1-4H3
InChIKeyJIVORPKKJVGNJW-UHFFFAOYSA-N
XLogP5.20
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158773899) is 7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1cn(C)c(-c2ccc(CN3C(=O)Cc4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)n1.
What is the InChIKey of 7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is JIVORPKKJVGNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-16(2)24-21(6-5-7-22(24)28)25-29-13-20-12-23(34)33(27(20)31-25)15-18-8-10-19(11-9-18)26-30-17(3)14-32(26)4/h5-11,13-14,16H,12,15H2,1-4H3.
What are the key properties of 7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 455.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158773899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).