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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid

C47H43F4N11O5 — CID 171068465

IUPAC7-[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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid
SMILESCC(C)(C)CN1CCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(C#N)cc6F)c6ncccc56)C4)nc3)c3c(C(=O)O)nc(Nc4ccc(OC(F)(F)F)cc4)nc32)CC1
InChIInChI=1S/C47H43F4N11O5/c1-46(2,3)26-58-18-14-30(15-19-58)62-41-39(38(43(64)65)56-44(57-41)55-29-8-11-32(12-9-29)67-47(49,50)51)61(45(62)66)31-10-13-36(54-23-31)42(63)59-20-16-33-34-5-4-17-53-40(34)60(37(33)25-59)24-28-7-6-27(22-52)21-35(28)48/h4-13,17,21,23,30H,14-16,18-20,24-26H2,1-3H3,(H,64,65)(H,55,56,57)
InChIKeyONHWPKJBYPWMKF-UHFFFAOYSA-N
MW917.92 g/mol
LogP7.61
Rot. Bonds10

About 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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid

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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid (PubChem CID 171068465) has the molecular formula C47H43F4N11O5 and a molecular weight of 917.92 g/mol. Its IUPAC name is 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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid.

Molecular Properties

Compound Name7-[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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid
PubChem CID171068465
Molecular FormulaC47H43F4N11O5
Molecular Weight917.92 g/mol
Exact Mass917.34
IUPAC Name7-[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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid
SMILESCC(C)(C)CN1CCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(C#N)cc6F)c6ncccc56)C4)nc3)c3c(C(=O)O)nc(Nc4ccc(OC(F)(F)F)cc4)nc32)CC1
InChIInChI=1S/C47H43F4N11O5/c1-46(2,3)26-58-18-14-30(15-19-58)62-41-39(38(43(64)65)56-44(57-41)55-29-8-11-32(12-9-29)67-47(49,50)51)61(45(62)66)31-10-13-36(54-23-31)42(63)59-20-16-33-34-5-4-17-53-40(34)60(37(33)25-59)24-28-7-6-27(22-52)21-35(28)48/h4-13,17,21,23,30H,14-16,18-20,24-26H2,1-3H3,(H,64,65)(H,55,56,57)
InChIKeyONHWPKJBYPWMKF-UHFFFAOYSA-N
XLogP7.61
TPSA189.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.92
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid?
The IUPAC name of 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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid (CID 171068465) is 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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid.
What is the SMILES notation for 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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid?
The canonical SMILES for 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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid is CC(C)(C)CN1CCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(C#N)cc6F)c6ncccc56)C4)nc3)c3c(C(=O)O)nc(Nc4ccc(OC(F)(F)F)cc4)nc32)CC1.
What is the InChIKey of 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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid?
The InChIKey is ONHWPKJBYPWMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43F4N11O5/c1-46(2,3)26-58-18-14-30(15-19-58)62-41-39(38(43(64)65)56-44(57-41)55-29-8-11-32(12-9-29)67-47(49,50)51)61(45(62)66)31-10-13-36(54-23-31)42(63)59-20-16-33-34-5-4-17-53-40(34)60(37(33)25-59)24-28-7-6-27(22-52)21-35(28)48/h4-13,17,21,23,30H,14-16,18-20,24-26H2,1-3H3,(H,64,65)(H,55,56,57).
What are the key properties of 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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid?
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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid has a molecular weight of 917.92 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid is sourced from PubChem (CID 171068465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).