acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one

C48H51Cl2F9N18O5 — CID 160887703

IUPACacetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one
SMILESC.CC(=O)OC(=O)C(F)(F)F.CNc1ncnc(Cl)c1N.Cn1c(C(F)(F)F)nc2c(Cl)ncnc21.Cn1c(C(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.O=c1[nH]c2ccccc2n1C1CCNCC1
InChIInChI=1S/C19H18F3N7O.C12H15N3O.C7H4ClF3N4.C5H7ClN4.C4H3F3O3.CH4/c1-27-15-14(26-17(27)19(20,21)22)16(24-10-23-15)28-8-6-11(7-9-28)29-13-5-3-2-4-12(13)25-18(29)30;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9;1-15-5-3(4(8)12-2-13-5)14-6(15)7(9,10)11;1-8-5-3(7)4(6)9-2-10-5;1-2(8)10-3(9)4(5,6)7;/h2-5,10-11H,6-9H2,1H3,(H,25,30);1-4,9,13H,5-8H2,(H,14,16);2H,1H3;2H,7H2,1H3,(H,8,9,10);1H3;1H4
InChIKeySNVXYGRRSPIJFA-UHFFFAOYSA-N
MW1201.94 g/mol
LogP8.18
Rot. Bonds4

About acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one

acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one (PubChem CID 160887703) has the molecular formula C48H51Cl2F9N18O5 and a molecular weight of 1201.94 g/mol. Its IUPAC name is acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one.

Molecular Properties

Compound Nameacetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one
PubChem CID160887703
Molecular FormulaC48H51Cl2F9N18O5
Molecular Weight1201.94 g/mol
Exact Mass1200.35
IUPAC Nameacetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one
SMILESC.CC(=O)OC(=O)C(F)(F)F.CNc1ncnc(Cl)c1N.Cn1c(C(F)(F)F)nc2c(Cl)ncnc21.Cn1c(C(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.O=c1[nH]c2ccccc2n1C1CCNCC1
InChIInChI=1S/C19H18F3N7O.C12H15N3O.C7H4ClF3N4.C5H7ClN4.C4H3F3O3.CH4/c1-27-15-14(26-17(27)19(20,21)22)16(24-10-23-15)28-8-6-11(7-9-28)29-13-5-3-2-4-12(13)25-18(29)30;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9;1-15-5-3(4(8)12-2-13-5)14-6(15)7(9,10)11;1-8-5-3(7)4(6)9-2-10-5;1-2(8)10-3(9)4(5,6)7;/h2-5,10-11H,6-9H2,1H3,(H,25,30);1-4,9,13H,5-8H2,(H,14,16);2H,1H3;2H,7H2,1H3,(H,8,9,10);1H3;1H4
InChIKeySNVXYGRRSPIJFA-UHFFFAOYSA-N
XLogP8.18
TPSA285.25 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.94
LogP ≤ 58.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one with MolForge

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Related Compounds

6-chloro-4-N-methylpyrimidine-4,5-diamine;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 158010070
ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
CID 158078671
2-[2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-9-yl]ethanol;2,6-dichloro-7H-purine;2-(2,6-dichloropurin-9-yl)ethanol;2-(difluoromethyl)-1H-benzimidazole;2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]ethanol;ethane-1,2-diol
CID 157782911
[(2R)-1-chloro-1-oxopropan-2-yl] acetate;(2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one;[(2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-piperidin-4-ylpurin-2-yl]morpholine
CID 157798867
Tert-butyl 3-(2-chloropurin-9-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,3-difluoro-4-(4-methylpiperazin-1-yl)aniline
CID 157859879
6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride
CID 158004968
3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 158476537
tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl 3-[[5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-piperidin-3-ylpyrimidin-4-amine;3-(4,5-dichloropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine
CID 158597682
(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea
CID 158796945
2-[2-chloro-6-(2-methylbenzimidazol-1-yl)purin-9-yl]ethyl acetate;2-(2,6-dichloropurin-9-yl)ethanol;2-(2,6-dichloropurin-9-yl)ethyl acetate;2-methyl-1H-benzimidazole;2-[6-(2-methylbenzimidazol-1-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(2-methylbenzimidazol-1-yl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate
CID 158839086
1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride
CID 158990294
2-Chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine
CID 159323889

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one?
The IUPAC name of acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one (CID 160887703) is acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one.
What is the SMILES notation for acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one?
The canonical SMILES for acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one is C.CC(=O)OC(=O)C(F)(F)F.CNc1ncnc(Cl)c1N.Cn1c(C(F)(F)F)nc2c(Cl)ncnc21.Cn1c(C(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.O=c1[nH]c2ccccc2n1C1CCNCC1.
What is the InChIKey of acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one?
The InChIKey is SNVXYGRRSPIJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7O.C12H15N3O.C7H4ClF3N4.C5H7ClN4.C4H3F3O3.CH4/c1-27-15-14(26-17(27)19(20,21)22)16(24-10-23-15)28-8-6-11(7-9-28)29-13-5-3-2-4-12(13)25-18(29)30;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9;1-15-5-3(4(8)12-2-13-5)14-6(15)7(9,10)11;1-8-5-3(7)4(6)9-2-10-5;1-2(8)10-3(9)4(5,6)7;/h2-5,10-11H,6-9H2,1H3,(H,25,30);1-4,9,13H,5-8H2,(H,14,16);2H,1H3;2H,7H2,1H3,(H,8,9,10);1H3;1H4.
What are the key properties of acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one?
acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one has a molecular weight of 1201.94 g/mol, XLogP of 8.18, 4 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 160887703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).