4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole

C22H21FN6O — CID 155780214

IUPAC4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole
SMILESCOCCCn1cnc2c(F)cc([C@@H]3C[C@H]3c3cnc(-c4ncccn4)nc3)cc21
InChIInChI=1S/C22H21FN6O/c1-30-7-3-6-29-13-28-20-18(23)8-14(9-19(20)29)16-10-17(16)15-11-26-22(27-12-15)21-24-4-2-5-25-21/h2,4-5,8-9,11-13,16-17H,3,6-7,10H2,1H3/t16-,17-/m0/s1
InChIKeyWERQTLLQJFPKHP-IRXDYDNUSA-N
MW404.45 g/mol
LogP3.73
Rot. Bonds7

About 4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole

4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole (PubChem CID 155780214) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole.

Molecular Properties

Compound Name4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole
PubChem CID155780214
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole
SMILESCOCCCn1cnc2c(F)cc([C@@H]3C[C@H]3c3cnc(-c4ncccn4)nc3)cc21
InChIInChI=1S/C22H21FN6O/c1-30-7-3-6-29-13-28-20-18(23)8-14(9-19(20)29)16-10-17(16)15-11-26-22(27-12-15)21-24-4-2-5-25-21/h2,4-5,8-9,11-13,16-17H,3,6-7,10H2,1H3/t16-,17-/m0/s1
InChIKeyWERQTLLQJFPKHP-IRXDYDNUSA-N
XLogP3.73
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780186
7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole
CID 155779982
5-[(1R,2S)-2-(4-fluoro-3,5-dimethoxyphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780118
5-[2-(4-fluoro-3-methoxy-5-methylphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780306
5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780323
5-[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155779838
7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 175811837
1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol
CID 155780099
5-[(1R,2S)-2-(3,4-difluoro-5-pyrrolidin-1-ylphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780081
2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine
CID 155780225
5-chloro-1-(3-methoxypropyl)benzimidazole
CID 46308557
6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane
CID 155779860

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole?
The IUPAC name of 4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole (CID 155780214) is 4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole.
What is the SMILES notation for 4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole?
The canonical SMILES for 4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole is COCCCn1cnc2c(F)cc([C@@H]3C[C@H]3c3cnc(-c4ncccn4)nc3)cc21.
What is the InChIKey of 4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole?
The InChIKey is WERQTLLQJFPKHP-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-30-7-3-6-29-13-28-20-18(23)8-14(9-19(20)29)16-10-17(16)15-11-26-22(27-12-15)21-24-4-2-5-25-21/h2,4-5,8-9,11-13,16-17H,3,6-7,10H2,1H3/t16-,17-/m0/s1.
What are the key properties of 4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole?
4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole has a molecular weight of 404.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole is sourced from PubChem (CID 155780214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).