tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate

C41H39ClFN9O4 — CID 171068209

IUPACtert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
SMILESCc1nc(Cl)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)cc1)c(=O)n2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H39ClFN9O4/c1-24-34-36(47-38(42)46-24)52(29-13-17-48(18-14-29)40(55)56-41(2,3)4)39(54)51(34)28-11-9-26(10-12-28)37(53)49-19-15-30-31-6-5-16-45-35(31)50(33(30)23-49)22-27-8-7-25(21-44)20-32(27)43/h5-12,16,20,29H,13-15,17-19,22-23H2,1-4H3
InChIKeyNZVMFUKVOXZWTG-UHFFFAOYSA-N
MW776.27 g/mol
LogP6.72
Rot. Bonds5

About tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate

tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate (PubChem CID 171068209) has the molecular formula C41H39ClFN9O4 and a molecular weight of 776.27 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
PubChem CID171068209
Molecular FormulaC41H39ClFN9O4
Molecular Weight776.27 g/mol
Exact Mass775.28
IUPAC Nametert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
SMILESCc1nc(Cl)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)cc1)c(=O)n2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H39ClFN9O4/c1-24-34-36(47-38(42)46-24)52(29-13-17-48(18-14-29)40(55)56-41(2,3)4)39(54)51(34)28-11-9-26(10-12-28)37(53)49-19-15-30-31-6-5-16-45-35(31)50(33(30)23-49)22-27-8-7-25(21-44)20-32(27)43/h5-12,16,20,29H,13-15,17-19,22-23H2,1-4H3
InChIKeyNZVMFUKVOXZWTG-UHFFFAOYSA-N
XLogP6.72
TPSA144.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.27
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate (CID 171068209) is tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate is Cc1nc(Cl)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)cc1)c(=O)n2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
The InChIKey is NZVMFUKVOXZWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClFN9O4/c1-24-34-36(47-38(42)46-24)52(29-13-17-48(18-14-29)40(55)56-41(2,3)4)39(54)51(34)28-11-9-26(10-12-28)37(53)49-19-15-30-31-6-5-16-45-35(31)50(33(30)23-49)22-27-8-7-25(21-44)20-32(27)43/h5-12,16,20,29H,13-15,17-19,22-23H2,1-4H3.
What are the key properties of tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate has a molecular weight of 776.27 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-7-[4-[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]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171068209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).