6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one

C27H28FN9O2 — CID 177184481

IUPAC6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one
SMILESCOCCNc1cc(-n2c(-c3cncn3C)nc3cc(-c4cnn(C)c4)c(F)cc32)cc2c1n(C)c(=O)n2C
InChIInChI=1S/C27H28FN9O2/c1-33-15-29-13-24(33)26-32-20-10-18(16-12-31-34(2)14-16)19(28)11-22(20)37(26)17-8-21(30-6-7-39-5)25-23(9-17)35(3)27(38)36(25)4/h8-15,30H,6-7H2,1-5H3
InChIKeyJMSJVOQHRUGZSI-UHFFFAOYSA-N
MW529.58 g/mol
LogP3.21
Rot. Bonds7

About 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184481) has the molecular formula C27H28FN9O2 and a molecular weight of 529.58 g/mol. Its IUPAC name is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one
PubChem CID177184481
Molecular FormulaC27H28FN9O2
Molecular Weight529.58 g/mol
Exact Mass529.23
IUPAC Name6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one
SMILESCOCCNc1cc(-n2c(-c3cncn3C)nc3cc(-c4cnn(C)c4)c(F)cc32)cc2c1n(C)c(=O)n2C
InChIInChI=1S/C27H28FN9O2/c1-33-15-29-13-24(33)26-32-20-10-18(16-12-31-34(2)14-16)19(28)11-22(20)37(26)17-8-21(30-6-7-39-5)25-23(9-17)35(3)27(38)36(25)4/h8-15,30H,6-7H2,1-5H3
InChIKeyJMSJVOQHRUGZSI-UHFFFAOYSA-N
XLogP3.21
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one (CID 177184481) is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one is COCCNc1cc(-n2c(-c3cncn3C)nc3cc(-c4cnn(C)c4)c(F)cc32)cc2c1n(C)c(=O)n2C.
What is the InChIKey of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is JMSJVOQHRUGZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O2/c1-33-15-29-13-24(33)26-32-20-10-18(16-12-31-34(2)14-16)19(28)11-22(20)37(26)17-8-21(30-6-7-39-5)25-23(9-17)35(3)27(38)36(25)4/h8-15,30H,6-7H2,1-5H3.
What are the key properties of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one?
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 529.58 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).