tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate

C29H32Cl2N6O3 — CID 171791931

IUPACtert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc(-c3nc4c(Cl)ncnc4n3Cc3ccccc3)c(Cl)c2)CC1
InChIInChI=1S/C29H32Cl2N6O3/c1-29(2,3)40-28(38)36-13-11-35(12-14-36)15-16-39-21-9-10-22(23(30)17-21)26-34-24-25(31)32-19-33-27(24)37(26)18-20-7-5-4-6-8-20/h4-10,17,19H,11-16,18H2,1-3H3
InChIKeyDYFVHVZCWAMVMV-UHFFFAOYSA-N
MW583.52 g/mol
LogP5.78
Rot. Bonds7

About tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 171791931) has the molecular formula C29H32Cl2N6O3 and a molecular weight of 583.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate
PubChem CID171791931
Molecular FormulaC29H32Cl2N6O3
Molecular Weight583.52 g/mol
Exact Mass582.19
IUPAC Nametert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc(-c3nc4c(Cl)ncnc4n3Cc3ccccc3)c(Cl)c2)CC1
InChIInChI=1S/C29H32Cl2N6O3/c1-29(2,3)40-28(38)36-13-11-35(12-14-36)15-16-39-21-9-10-22(23(30)17-21)26-34-24-25(31)32-19-33-27(24)37(26)18-20-7-5-4-6-8-20/h4-10,17,19H,11-16,18H2,1-3H3
InChIKeyDYFVHVZCWAMVMV-UHFFFAOYSA-N
XLogP5.78
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate (CID 171791931) is tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOc2ccc(-c3nc4c(Cl)ncnc4n3Cc3ccccc3)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is DYFVHVZCWAMVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N6O3/c1-29(2,3)40-28(38)36-13-11-35(12-14-36)15-16-39-21-9-10-22(23(30)17-21)26-34-24-25(31)32-19-33-27(24)37(26)18-20-7-5-4-6-8-20/h4-10,17,19H,11-16,18H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 583.52 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 171791931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).