2-anilino-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-methylpurin-8-one

C46H47F2N9O2 — CID 171068217

IUPAC2-anilino-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-methylpurin-8-one
SMILESCc1nc(Nc2ccccc2)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/C46H47F2N9O2/c1-29-40-42(52-44(50-29)51-33-10-6-5-7-11-33)57(35-12-9-22-53(26-35)28-46(2,3)4)45(59)56(40)34-18-15-30(16-19-34)43(58)54-23-20-36-37-13-8-21-49-41(37)55(39(36)27-54)25-31-14-17-32(47)24-38(31)48/h5-8,10-11,13-19,21,24,35H,9,12,20,22-23,25-28H2,1-4H3,(H,50,51,52)/t35-/m0/s1
InChIKeyJFPNRDUAYPGEQJ-DHUJRADRSA-N
MW795.94 g/mol
LogP8.19
Rot. Bonds8

About 2-anilino-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-methylpurin-8-one

2-anilino-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-methylpurin-8-one (PubChem CID 171068217) has the molecular formula C46H47F2N9O2 and a molecular weight of 795.94 g/mol. Its IUPAC name is 2-anilino-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-methylpurin-8-one.

Molecular Properties

Compound Name2-anilino-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-methylpurin-8-one
PubChem CID171068217
Molecular FormulaC46H47F2N9O2
Molecular Weight795.94 g/mol
Exact Mass795.38
IUPAC Name2-anilino-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-methylpurin-8-one
SMILESCc1nc(Nc2ccccc2)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/C46H47F2N9O2/c1-29-40-42(52-44(50-29)51-33-10-6-5-7-11-33)57(35-12-9-22-53(26-35)28-46(2,3)4)45(59)56(40)34-18-15-30(16-19-34)43(58)54-23-20-36-37-13-8-21-49-41(37)55(39(36)27-54)25-31-14-17-32(47)24-38(31)48/h5-8,10-11,13-19,21,24,35H,9,12,20,22-23,25-28H2,1-4H3,(H,50,51,52)/t35-/m0/s1
InChIKeyJFPNRDUAYPGEQJ-DHUJRADRSA-N
XLogP8.19
TPSA106.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.94
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-anilino-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-methylpurin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-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-methylpurin-8-one?
The IUPAC name of 2-anilino-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-methylpurin-8-one (CID 171068217) is 2-anilino-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-methylpurin-8-one.
What is the SMILES notation for 2-anilino-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-methylpurin-8-one?
The canonical SMILES for 2-anilino-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-methylpurin-8-one is Cc1nc(Nc2ccccc2)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 2-anilino-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-methylpurin-8-one?
The InChIKey is JFPNRDUAYPGEQJ-DHUJRADRSA-N. The full InChI is InChI=1S/C46H47F2N9O2/c1-29-40-42(52-44(50-29)51-33-10-6-5-7-11-33)57(35-12-9-22-53(26-35)28-46(2,3)4)45(59)56(40)34-18-15-30(16-19-34)43(58)54-23-20-36-37-13-8-21-49-41(37)55(39(36)27-54)25-31-14-17-32(47)24-38(31)48/h5-8,10-11,13-19,21,24,35H,9,12,20,22-23,25-28H2,1-4H3,(H,50,51,52)/t35-/m0/s1.
What are the key properties of 2-anilino-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-methylpurin-8-one?
2-anilino-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-methylpurin-8-one has a molecular weight of 795.94 g/mol, XLogP of 8.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-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-methylpurin-8-one is sourced from PubChem (CID 171068217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).