tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate

C31H39N7O4 — CID 118420742

IUPACtert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate
SMILESCOCCOc1cccc(Nc2nc(NCc3ccccc3)c3ncn(C4CCCN(C(=O)OC(C)(C)C)C4)c3n2)c1
InChIInChI=1S/C31H39N7O4/c1-31(2,3)42-30(39)37-15-9-13-24(20-37)38-21-33-26-27(32-19-22-10-6-5-7-11-22)35-29(36-28(26)38)34-23-12-8-14-25(18-23)41-17-16-40-4/h5-8,10-12,14,18,21,24H,9,13,15-17,19-20H2,1-4H3,(H2,32,34,35,36)
InChIKeySWKWNVIZUZXLIP-UHFFFAOYSA-N
MW573.70 g/mol
LogP5.78
Rot. Bonds10

About tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate

tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate (PubChem CID 118420742) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate
PubChem CID118420742
Molecular FormulaC31H39N7O4
Molecular Weight573.70 g/mol
Exact Mass573.31
IUPAC Nametert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate
SMILESCOCCOc1cccc(Nc2nc(NCc3ccccc3)c3ncn(C4CCCN(C(=O)OC(C)(C)C)C4)c3n2)c1
InChIInChI=1S/C31H39N7O4/c1-31(2,3)42-30(39)37-15-9-13-24(20-37)38-21-33-26-27(32-19-22-10-6-5-7-11-22)35-29(36-28(26)38)34-23-12-8-14-25(18-23)41-17-16-40-4/h5-8,10-12,14,18,21,24H,9,13,15-17,19-20H2,1-4H3,(H2,32,34,35,36)
InChIKeySWKWNVIZUZXLIP-UHFFFAOYSA-N
XLogP5.78
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate (CID 118420742) is tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate is COCCOc1cccc(Nc2nc(NCc3ccccc3)c3ncn(C4CCCN(C(=O)OC(C)(C)C)C4)c3n2)c1.
What is the InChIKey of tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate?
The InChIKey is SWKWNVIZUZXLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O4/c1-31(2,3)42-30(39)37-15-9-13-24(20-37)38-21-33-26-27(32-19-22-10-6-5-7-11-22)35-29(36-28(26)38)34-23-12-8-14-25(18-23)41-17-16-40-4/h5-8,10-12,14,18,21,24H,9,13,15-17,19-20H2,1-4H3,(H2,32,34,35,36).
What are the key properties of tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate?
tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate has a molecular weight of 573.70 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118420742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).