tert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate

C39H38Cl2FN9O4 — CID 171068406

IUPACtert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
SMILESCc1nc(Cl)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H38Cl2FN9O4/c1-22-32-34(46-36(41)45-22)51(25-11-15-47(16-12-25)38(54)55-39(2,3)4)37(53)50(32)26-9-10-30(44-19-26)35(52)48-17-13-27-28-6-5-14-43-33(28)49(31(27)21-48)20-23-7-8-24(40)18-29(23)42/h5-10,14,18-19,25H,11-13,15-17,20-21H2,1-4H3
InChIKeyUICMXRFABWRCOI-UHFFFAOYSA-N
MW786.70 g/mol
LogP6.90
Rot. Bonds5

About tert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate

tert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate (PubChem CID 171068406) has the molecular formula C39H38Cl2FN9O4 and a molecular weight of 786.70 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
PubChem CID171068406
Molecular FormulaC39H38Cl2FN9O4
Molecular Weight786.70 g/mol
Exact Mass785.24
IUPAC Nametert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
SMILESCc1nc(Cl)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H38Cl2FN9O4/c1-22-32-34(46-36(41)45-22)51(25-11-15-47(16-12-25)38(54)55-39(2,3)4)37(53)50(32)26-9-10-30(44-19-26)35(52)48-17-13-27-28-6-5-14-43-33(28)49(31(27)21-48)20-23-7-8-24(40)18-29(23)42/h5-10,14,18-19,25H,11-13,15-17,20-21H2,1-4H3
InChIKeyUICMXRFABWRCOI-UHFFFAOYSA-N
XLogP6.90
TPSA133.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.70
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-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-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate (CID 171068406) is tert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate is Cc1nc(Cl)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
The InChIKey is UICMXRFABWRCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38Cl2FN9O4/c1-22-32-34(46-36(41)45-22)51(25-11-15-47(16-12-25)38(54)55-39(2,3)4)37(53)50(32)26-9-10-30(44-19-26)35(52)48-17-13-27-28-6-5-14-43-33(28)49(31(27)21-48)20-23-7-8-24(40)18-29(23)42/h5-10,14,18-19,25H,11-13,15-17,20-21H2,1-4H3.
What are the key properties of tert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate has a molecular weight of 786.70 g/mol, XLogP of 6.90, 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-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171068406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).