7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one

C47H46F5N9O3 — CID 171068295

IUPAC7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one
SMILESCc1nc(Nc2ccccc2OC(F)(F)F)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(F)cc5F)c5ncccc45)C3)cc1)c(=O)n2[C@H]1CCCN(CC(C)(C)C)C1
InChIInChI=1S/C47H46F5N9O3/c1-28-40-42(56-44(54-28)55-37-11-5-6-12-39(37)64-47(50,51)52)61(33-9-8-21-57(25-33)27-46(2,3)4)45(63)60(40)32-17-14-29(15-18-32)43(62)58-22-19-34-35-10-7-20-53-41(35)59(38(34)26-58)24-30-13-16-31(48)23-36(30)49/h5-7,10-18,20,23,33H,8-9,19,21-22,24-27H2,1-4H3,(H,54,55,56)/t33-/m0/s1
InChIKeyGNHZFUDTHGCCTQ-XIFFEERXSA-N
MW879.94 g/mol
LogP9.09
Rot. Bonds9

About 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one

7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one (PubChem CID 171068295) has the molecular formula C47H46F5N9O3 and a molecular weight of 879.94 g/mol. Its IUPAC name is 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one.

Molecular Properties

Compound Name7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one
PubChem CID171068295
Molecular FormulaC47H46F5N9O3
Molecular Weight879.94 g/mol
Exact Mass879.36
IUPAC Name7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one
SMILESCc1nc(Nc2ccccc2OC(F)(F)F)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(F)cc5F)c5ncccc45)C3)cc1)c(=O)n2[C@H]1CCCN(CC(C)(C)C)C1
InChIInChI=1S/C47H46F5N9O3/c1-28-40-42(56-44(54-28)55-37-11-5-6-12-39(37)64-47(50,51)52)61(33-9-8-21-57(25-33)27-46(2,3)4)45(63)60(40)32-17-14-29(15-18-32)43(62)58-22-19-34-35-10-7-20-53-41(35)59(38(34)26-58)24-30-13-16-31(48)23-36(30)49/h5-7,10-18,20,23,33H,8-9,19,21-22,24-27H2,1-4H3,(H,54,55,56)/t33-/m0/s1
InChIKeyGNHZFUDTHGCCTQ-XIFFEERXSA-N
XLogP9.09
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.94
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one with MolForge

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Related Compounds

4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile
CID 171068285
2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one
CID 171068342
4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile
CID 171068351
7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid
CID 171068362
7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-8-one
CID 171068307
tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate
CID 171068233
6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal
CID 87061050
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone
CID 121290910
4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid
CID 56597978
2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 121468652
ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate
CID 77149218
2-methyl-4-[2-oxo-2-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468534

Frequently Asked Questions

What is the IUPAC name of 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one?
The IUPAC name of 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one (CID 171068295) is 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one.
What is the SMILES notation for 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one?
The canonical SMILES for 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one is Cc1nc(Nc2ccccc2OC(F)(F)F)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(F)cc5F)c5ncccc45)C3)cc1)c(=O)n2[C@H]1CCCN(CC(C)(C)C)C1.
What is the InChIKey of 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one?
The InChIKey is GNHZFUDTHGCCTQ-XIFFEERXSA-N. The full InChI is InChI=1S/C47H46F5N9O3/c1-28-40-42(56-44(54-28)55-37-11-5-6-12-39(37)64-47(50,51)52)61(33-9-8-21-57(25-33)27-46(2,3)4)45(63)60(40)32-17-14-29(15-18-32)43(62)58-22-19-34-35-10-7-20-53-41(35)59(38(34)26-58)24-30-13-16-31(48)23-36(30)49/h5-7,10-18,20,23,33H,8-9,19,21-22,24-27H2,1-4H3,(H,54,55,56)/t33-/m0/s1.
What are the key properties of 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one?
7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one has a molecular weight of 879.94 g/mol, XLogP of 9.09, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one is sourced from PubChem (CID 171068295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).