5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole

C26H32ClFN6 — CID 171349398

IUPAC5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole
SMILESCc1cc(Cn2c(N3CC4(CNC4)C3)nc3cc(Cl)cc(N4CCN(C)CC4)c32)cc(C)c1F
InChIInChI=1S/C26H32ClFN6/c1-17-8-19(9-18(2)23(17)28)12-34-24-21(30-25(34)33-15-26(16-33)13-29-14-26)10-20(27)11-22(24)32-6-4-31(3)5-7-32/h8-11,29H,4-7,12-16H2,1-3H3
InChIKeyLCAHXKBKMIVLIW-UHFFFAOYSA-N
MW483.04 g/mol
LogP3.66
Rot. Bonds4

About 5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole

5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole (PubChem CID 171349398) has the molecular formula C26H32ClFN6 and a molecular weight of 483.04 g/mol. Its IUPAC name is 5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole
PubChem CID171349398
Molecular FormulaC26H32ClFN6
Molecular Weight483.04 g/mol
Exact Mass482.24
IUPAC Name5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole
SMILESCc1cc(Cn2c(N3CC4(CNC4)C3)nc3cc(Cl)cc(N4CCN(C)CC4)c32)cc(C)c1F
InChIInChI=1S/C26H32ClFN6/c1-17-8-19(9-18(2)23(17)28)12-34-24-21(30-25(34)33-15-26(16-33)13-29-14-26)10-20(27)11-22(24)32-6-4-31(3)5-7-32/h8-11,29H,4-7,12-16H2,1-3H3
InChIKeyLCAHXKBKMIVLIW-UHFFFAOYSA-N
XLogP3.66
TPSA39.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.04
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole
CID 134814235
1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine
CID 158947577
3-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine
CID 19829965
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole
CID 153290673
1-[(3,5-difluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
CID 153290721
[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]methanol
CID 153290555
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3164299
4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole
CID 157499658
(1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine
CID 153290745
6-fluoro-7-(4-methylpiperazin-1-yl)quinoxaline
CID 15312350
[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290617
7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3164298

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole?
The IUPAC name of 5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole (CID 171349398) is 5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole?
The canonical SMILES for 5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole is Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3cc(Cl)cc(N4CCN(C)CC4)c32)cc(C)c1F.
What is the InChIKey of 5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole?
The InChIKey is LCAHXKBKMIVLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN6/c1-17-8-19(9-18(2)23(17)28)12-34-24-21(30-25(34)33-15-26(16-33)13-29-14-26)10-20(27)11-22(24)32-6-4-31(3)5-7-32/h8-11,29H,4-7,12-16H2,1-3H3.
What are the key properties of 5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole?
5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole has a molecular weight of 483.04 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole is sourced from PubChem (CID 171349398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).