tert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate

C36H42ClF2N7O3 — CID 58155705

IUPACtert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cn2c(-c3ccc(C(=O)NC4CCCCC4)cc3Cl)nc3cnc(NCc4ccc(F)c(F)c4)nc32)C1
InChIInChI=1S/C36H42ClF2N7O3/c1-36(2,3)49-35(48)45-15-7-8-23(20-45)21-46-31(26-13-12-24(17-27(26)37)33(47)42-25-9-5-4-6-10-25)43-30-19-41-34(44-32(30)46)40-18-22-11-14-28(38)29(39)16-22/h11-14,16-17,19,23,25H,4-10,15,18,20-21H2,1-3H3,(H,42,47)(H,40,41,44)/t23-/m1/s1
InChIKeyVGNYIAKZEPQUNG-HSZRJFAPSA-N
MW694.23 g/mol
LogP7.75
Rot. Bonds8

About tert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate (PubChem CID 58155705) has the molecular formula C36H42ClF2N7O3 and a molecular weight of 694.23 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
PubChem CID58155705
Molecular FormulaC36H42ClF2N7O3
Molecular Weight694.23 g/mol
Exact Mass693.30
IUPAC Nametert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cn2c(-c3ccc(C(=O)NC4CCCCC4)cc3Cl)nc3cnc(NCc4ccc(F)c(F)c4)nc32)C1
InChIInChI=1S/C36H42ClF2N7O3/c1-36(2,3)49-35(48)45-15-7-8-23(20-45)21-46-31(26-13-12-24(17-27(26)37)33(47)42-25-9-5-4-6-10-25)43-30-19-41-34(44-32(30)46)40-18-22-11-14-28(38)29(39)16-22/h11-14,16-17,19,23,25H,4-10,15,18,20-21H2,1-3H3,(H,42,47)(H,40,41,44)/t23-/m1/s1
InChIKeyVGNYIAKZEPQUNG-HSZRJFAPSA-N
XLogP7.75
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.23
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate (CID 58155705) is tert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Cn2c(-c3ccc(C(=O)NC4CCCCC4)cc3Cl)nc3cnc(NCc4ccc(F)c(F)c4)nc32)C1.
What is the InChIKey of tert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate?
The InChIKey is VGNYIAKZEPQUNG-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H42ClF2N7O3/c1-36(2,3)49-35(48)45-15-7-8-23(20-45)21-46-31(26-13-12-24(17-27(26)37)33(47)42-25-9-5-4-6-10-25)43-30-19-41-34(44-32(30)46)40-18-22-11-14-28(38)29(39)16-22/h11-14,16-17,19,23,25H,4-10,15,18,20-21H2,1-3H3,(H,42,47)(H,40,41,44)/t23-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate has a molecular weight of 694.23 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[8-[2-chloro-4-(cyclohexylcarbamoyl)phenyl]-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58155705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).