4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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

C46H44F4N12O3 — CID 171068397

IUPAC4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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
SMILESCc1nc(Nc2ccc(OC(F)(F)F)cn2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C46H44F4N12O3/c1-27-39-41(57-43(55-27)56-38-12-10-32(23-54-38)65-46(48,49)50)62(30-13-17-58(18-14-30)26-45(2,3)4)44(64)61(39)31-9-11-36(53-22-31)42(63)59-19-15-33-34-6-5-16-52-40(34)60(37(33)25-59)24-29-8-7-28(21-51)20-35(29)47/h5-12,16,20,22-23,30H,13-15,17-19,24-26H2,1-4H3,(H,54,55,56,57)
InChIKeySUAMQXKEVGJEBC-UHFFFAOYSA-N
MW888.93 g/mol
LogP7.61
Rot. Bonds9

About 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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

4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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 (PubChem CID 171068397) has the molecular formula C46H44F4N12O3 and a molecular weight of 888.93 g/mol. Its IUPAC name is 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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.

Molecular Properties

Compound Name4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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
PubChem CID171068397
Molecular FormulaC46H44F4N12O3
Molecular Weight888.93 g/mol
Exact Mass888.36
IUPAC Name4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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
SMILESCc1nc(Nc2ccc(OC(F)(F)F)cn2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C46H44F4N12O3/c1-27-39-41(57-43(55-27)56-38-12-10-32(23-54-38)65-46(48,49)50)62(30-13-17-58(18-14-30)26-45(2,3)4)44(64)61(39)31-9-11-36(53-22-31)42(63)59-19-15-33-34-6-5-16-52-40(34)60(37(33)25-59)24-29-8-7-28(21-51)20-35(29)47/h5-12,16,20,22-23,30H,13-15,17-19,24-26H2,1-4H3,(H,54,55,56,57)
InChIKeySUAMQXKEVGJEBC-UHFFFAOYSA-N
XLogP7.61
TPSA164.91 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.93
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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?
The IUPAC name of 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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 171068397) is 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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.
What is the SMILES notation for 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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?
The canonical SMILES for 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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 is Cc1nc(Nc2ccc(OC(F)(F)F)cn2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1.
What is the InChIKey of 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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?
The InChIKey is SUAMQXKEVGJEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F4N12O3/c1-27-39-41(57-43(55-27)56-38-12-10-32(23-54-38)65-46(48,49)50)62(30-13-17-58(18-14-30)26-45(2,3)4)44(64)61(39)31-9-11-36(53-22-31)42(63)59-19-15-33-34-6-5-16-52-40(34)60(37(33)25-59)24-29-8-7-28(21-51)20-35(29)47/h5-12,16,20,22-23,30H,13-15,17-19,24-26H2,1-4H3,(H,54,55,56,57).
What are the key properties of 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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?
4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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 has a molecular weight of 888.93 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxo-2-[[5-(trifluoromethoxy)-2-pyridinyl]amino]purin-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 is sourced from PubChem (CID 171068397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).