6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one

C24H28ClFN8O — CID 59322408

IUPAC6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one
SMILESCN(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(c2ncnc3[nH]c(=O)n(C)c23)CC1
InChIInChI=1S/C24H28ClFN8O/c1-31(2)10-11-34-13-19(16-4-5-18(26)17(25)12-16)29-22(34)15-6-8-33(9-7-15)23-20-21(27-14-28-23)30-24(35)32(20)3/h4-5,12-15H,6-11H2,1-3H3,(H,27,28,30,35)
InChIKeyNSDBRHYLONPNEM-UHFFFAOYSA-N
MW498.99 g/mol
LogP3.26
Rot. Bonds6

About 6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one

6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one (PubChem CID 59322408) has the molecular formula C24H28ClFN8O and a molecular weight of 498.99 g/mol. Its IUPAC name is 6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one.

Molecular Properties

Compound Name6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one
PubChem CID59322408
Molecular FormulaC24H28ClFN8O
Molecular Weight498.99 g/mol
Exact Mass498.21
IUPAC Name6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one
SMILESCN(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(c2ncnc3[nH]c(=O)n(C)c23)CC1
InChIInChI=1S/C24H28ClFN8O/c1-31(2)10-11-34-13-19(16-4-5-18(26)17(25)12-16)29-22(34)15-6-8-33(9-7-15)23-20-21(27-14-28-23)30-24(35)32(20)3/h4-5,12-15H,6-11H2,1-3H3,(H,27,28,30,35)
InChIKeyNSDBRHYLONPNEM-UHFFFAOYSA-N
XLogP3.26
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5Z)-4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(1,3-thiazol-5-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 59322449
4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 59322381
2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride
CID 67264736
4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbaldehyde
CID 89442719
4-amino-6-[4-[4-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-5-ol
CID 144555011
5-benzyl-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 59322388
4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 142772782
4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine
CID 74766669
5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 175271426
6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine
CID 89442548
4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid
CID 123672591
5-bromo-6-[4-[4-(4-chloro-3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
CID 89450740

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one?
The IUPAC name of 6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one (CID 59322408) is 6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one.
What is the SMILES notation for 6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one?
The canonical SMILES for 6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one is CN(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(c2ncnc3[nH]c(=O)n(C)c23)CC1.
What is the InChIKey of 6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one?
The InChIKey is NSDBRHYLONPNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN8O/c1-31(2)10-11-34-13-19(16-4-5-18(26)17(25)12-16)29-22(34)15-6-8-33(9-7-15)23-20-21(27-14-28-23)30-24(35)32(20)3/h4-5,12-15H,6-11H2,1-3H3,(H,27,28,30,35).
What are the key properties of 6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one?
6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one has a molecular weight of 498.99 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-7-methyl-9H-purin-8-one is sourced from PubChem (CID 59322408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).