tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate

C45H43F2N9O4 — CID 171068254

IUPACtert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)cc3)c3cnc(Nc4ccccc4)nc32)C1
InChIInChI=1S/C45H43F2N9O4/c1-45(2,3)60-44(59)53-21-8-11-33(26-53)56-40-37(24-49-42(51-40)50-31-9-5-4-6-10-31)55(43(56)58)32-17-14-28(15-18-32)41(57)52-22-19-34-35-12-7-20-48-39(35)54(38(34)27-52)25-29-13-16-30(46)23-36(29)47/h4-7,9-10,12-18,20,23-24,33H,8,11,19,21-22,25-27H2,1-3H3,(H,49,50,51)
InChIKeyFLGATXHJFJUKHU-UHFFFAOYSA-N
MW811.89 g/mol
LogP7.77
Rot. Bonds7

About tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate

tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate (PubChem CID 171068254) has the molecular formula C45H43F2N9O4 and a molecular weight of 811.89 g/mol. Its IUPAC name is tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate
PubChem CID171068254
Molecular FormulaC45H43F2N9O4
Molecular Weight811.89 g/mol
Exact Mass811.34
IUPAC Nametert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)cc3)c3cnc(Nc4ccccc4)nc32)C1
InChIInChI=1S/C45H43F2N9O4/c1-45(2,3)60-44(59)53-21-8-11-33(26-53)56-40-37(24-49-42(51-40)50-31-9-5-4-6-10-31)55(43(56)58)32-17-14-28(15-18-32)41(57)52-22-19-34-35-12-7-20-48-39(35)54(38(34)27-52)25-29-13-16-30(46)23-36(29)47/h4-7,9-10,12-18,20,23-24,33H,8,11,19,21-22,25-27H2,1-3H3,(H,49,50,51)
InChIKeyFLGATXHJFJUKHU-UHFFFAOYSA-N
XLogP7.77
TPSA132.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.89
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate (CID 171068254) is tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)cc3)c3cnc(Nc4ccccc4)nc32)C1.
What is the InChIKey of tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate?
The InChIKey is FLGATXHJFJUKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F2N9O4/c1-45(2,3)60-44(59)53-21-8-11-33(26-53)56-40-37(24-49-42(51-40)50-31-9-5-4-6-10-31)55(43(56)58)32-17-14-28(15-18-32)41(57)52-22-19-34-35-12-7-20-48-39(35)54(38(34)27-52)25-29-13-16-30(46)23-36(29)47/h4-7,9-10,12-18,20,23-24,33H,8,11,19,21-22,25-27H2,1-3H3,(H,49,50,51).
What are the key properties of tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate?
tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate has a molecular weight of 811.89 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[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]-8-oxopurin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171068254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).