azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride

C48H53Cl2F6N17O5 — CID 159593351

IUPACazetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride
SMILESC1CNC1.CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCN(C(=O)N4CCC4)C3)ncnc21.CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCNC3)ncnc21.Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23F3N8O.C17H18F3N7.C7H4ClNO4.C3H7N.ClH/c1-2-32-18(13-4-5-15(25-10-13)21(22,23)24)29-16-17(26-12-27-19(16)32)28-14-6-9-31(11-14)20(33)30-7-3-8-30;1-2-27-15(10-3-4-12(22-7-10)17(18,19)20)26-13-14(23-9-24-16(13)27)25-11-5-6-21-8-11;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-4-3-1;/h4-5,10,12,14H,2-3,6-9,11H2,1H3,(H,26,27,28);3-4,7,9,11,21H,2,5-6,8H2,1H3,(H,23,24,25);1-4H;4H,1-3H2;1H/t14-;11-;;;/m00.../s1
InChIKeyATJKNRGZTHQIND-ZDJATETLSA-N
MW1132.96 g/mol
LogP8.67
Rot. Bonds10

About azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride

azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride (PubChem CID 159593351) has the molecular formula C48H53Cl2F6N17O5 and a molecular weight of 1132.96 g/mol. Its IUPAC name is azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride.

Molecular Properties

Compound Nameazetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride
PubChem CID159593351
Molecular FormulaC48H53Cl2F6N17O5
Molecular Weight1132.96 g/mol
Exact Mass1131.37
IUPAC Nameazetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride
SMILESC1CNC1.CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCN(C(=O)N4CCC4)C3)ncnc21.CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCNC3)ncnc21.Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23F3N8O.C17H18F3N7.C7H4ClNO4.C3H7N.ClH/c1-2-32-18(13-4-5-15(25-10-13)21(22,23)24)29-16-17(26-12-27-19(16)32)28-14-6-9-31(11-14)20(33)30-7-3-8-30;1-2-27-15(10-3-4-12(22-7-10)17(18,19)20)26-13-14(23-9-24-16(13)27)25-11-5-6-21-8-11;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-4-3-1;/h4-5,10,12,14H,2-3,6-9,11H2,1H3,(H,26,27,28);3-4,7,9,11,21H,2,5-6,8H2,1H3,(H,23,24,25);1-4H;4H,1-3H2;1H/t14-;11-;;;/m00.../s1
InChIKeyATJKNRGZTHQIND-ZDJATETLSA-N
XLogP8.67
TPSA254.09 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.96
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride with MolForge

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Related Compounds

N-cyclopropyl-9-(6-methoxypyridin-3-yl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine
CID 157332271
3-(7-Chloroimidazo[1,2-a]pyridin-3-yl)aniline;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;(4-nitrophenyl) carbonochloridate;2,2,2-trifluoroethanamine
CID 157599617
9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
CID 159248690
3-(7-Chloroimidazo[1,2-a]pyridin-3-yl)aniline;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;methane;(4-nitrophenyl) carbonochloridate;2,2,2-trifluoroethanamine
CID 160111778
methane;9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
CID 161618101
3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,3,3-trifluoropropan-1-amine
CID 165011535
12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride
CID 157485780
3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate
CID 158814113
azetidin-1-yl-[3-[3-(difluoromethoxy)-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]azetidin-1-yl]methanone;N-[4-(azetidin-3-yl)-2-(difluoromethoxy)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;(4-nitrophenyl) 3-[3-(difluoromethoxy)-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]azetidine-1-carboxylate
CID 160860092
2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methyl-5-nitrobenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 164169257

Frequently Asked Questions

What is the IUPAC name of azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride?
The IUPAC name of azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride (CID 159593351) is azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride.
What is the SMILES notation for azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride?
The canonical SMILES for azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride is C1CNC1.CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCN(C(=O)N4CCC4)C3)ncnc21.CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCNC3)ncnc21.Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride?
The InChIKey is ATJKNRGZTHQIND-ZDJATETLSA-N. The full InChI is InChI=1S/C21H23F3N8O.C17H18F3N7.C7H4ClNO4.C3H7N.ClH/c1-2-32-18(13-4-5-15(25-10-13)21(22,23)24)29-16-17(26-12-27-19(16)32)28-14-6-9-31(11-14)20(33)30-7-3-8-30;1-2-27-15(10-3-4-12(22-7-10)17(18,19)20)26-13-14(23-9-24-16(13)27)25-11-5-6-21-8-11;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-4-3-1;/h4-5,10,12,14H,2-3,6-9,11H2,1H3,(H,26,27,28);3-4,7,9,11,21H,2,5-6,8H2,1H3,(H,23,24,25);1-4H;4H,1-3H2;1H/t14-;11-;;;/m00.../s1.
What are the key properties of azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride?
azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride has a molecular weight of 1132.96 g/mol, XLogP of 8.67, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride is sourced from PubChem (CID 159593351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).