2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one

C45H50F2N8O2 — CID 171068319

IUPAC2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one
SMILESCc1nc(C2CCCC2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(F)cc5F)c5ncccc45)C3)cc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C45H50F2N8O2/c1-28-39-42(50-40(49-28)29-8-5-6-9-29)55(34-17-21-51(22-18-34)27-45(2,3)4)44(57)54(39)33-15-12-30(13-16-33)43(56)52-23-19-35-36-10-7-20-48-41(36)53(38(35)26-52)25-31-11-14-32(46)24-37(31)47/h7,10-16,20,24,29,34H,5-6,8-9,17-19,21-23,25-27H2,1-4H3
InChIKeyOEDRBMCBZOTWLS-UHFFFAOYSA-N
MW772.95 g/mol
LogP8.11
Rot. Bonds7

About 2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one

2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one (PubChem CID 171068319) has the molecular formula C45H50F2N8O2 and a molecular weight of 772.95 g/mol. Its IUPAC name is 2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one.

Molecular Properties

Compound Name2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one
PubChem CID171068319
Molecular FormulaC45H50F2N8O2
Molecular Weight772.95 g/mol
Exact Mass772.40
IUPAC Name2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one
SMILESCc1nc(C2CCCC2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(F)cc5F)c5ncccc45)C3)cc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C45H50F2N8O2/c1-28-39-42(50-40(49-28)29-8-5-6-9-29)55(34-17-21-51(22-18-34)27-45(2,3)4)44(57)54(39)33-15-12-30(13-16-33)43(56)52-23-19-35-36-10-7-20-48-41(36)53(38(35)26-52)25-31-11-14-32(46)24-37(31)47/h7,10-16,20,24,29,34H,5-6,8-9,17-19,21-23,25-27H2,1-4H3
InChIKeyOEDRBMCBZOTWLS-UHFFFAOYSA-N
XLogP8.11
TPSA94.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one?
The IUPAC name of 2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one (CID 171068319) is 2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one.
What is the SMILES notation for 2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one?
The canonical SMILES for 2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one is Cc1nc(C2CCCC2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(F)cc5F)c5ncccc45)C3)cc1)c(=O)n2C1CCN(CC(C)(C)C)CC1.
What is the InChIKey of 2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one?
The InChIKey is OEDRBMCBZOTWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F2N8O2/c1-28-39-42(50-40(49-28)29-8-5-6-9-29)55(34-17-21-51(22-18-34)27-45(2,3)4)44(57)54(39)33-15-12-30(13-16-33)43(56)52-23-19-35-36-10-7-20-48-41(36)53(38(35)26-52)25-31-11-14-32(46)24-37(31)47/h7,10-16,20,24,29,34H,5-6,8-9,17-19,21-23,25-27H2,1-4H3.
What are the key properties of 2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one?
2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one has a molecular weight of 772.95 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-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-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one is sourced from PubChem (CID 171068319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).