tert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate

C20H32N6O2 — CID 156513318

IUPACtert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate
SMILESCc1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)c2nc(C)n(C(C)C)c2n1
InChIInChI=1S/C20H32N6O2/c1-12(2)26-14(4)23-16-17(21-13(3)22-18(16)26)24-15-8-10-25(11-9-15)19(27)28-20(5,6)7/h12,15H,8-11H2,1-7H3,(H,21,22,24)
InChIKeyCVXGWWLWAXTNEQ-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate (PubChem CID 156513318) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is tert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate
PubChem CID156513318
Molecular FormulaC20H32N6O2
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC Nametert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate
SMILESCc1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)c2nc(C)n(C(C)C)c2n1
InChIInChI=1S/C20H32N6O2/c1-12(2)26-14(4)23-16-17(21-13(3)22-18(16)26)24-15-8-10-25(11-9-15)19(27)28-20(5,6)7/h12,15H,8-11H2,1-7H3,(H,21,22,24)
InChIKeyCVXGWWLWAXTNEQ-UHFFFAOYSA-N
XLogP3.84
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl 4-[(4-methylthiophen-3-yl)amino]piperidine-1-carboxylate
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tert-butyl 4-[2-(1-hydroxyethyl)anilino]piperidine-1-carboxylate
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tert-butyl 4-(1-cyclopropylethylamino)piperidine-1-carboxylate
CID 43652193
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 4-[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate (CID 156513318) is tert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate is Cc1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)c2nc(C)n(C(C)C)c2n1.
What is the InChIKey of tert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate?
The InChIKey is CVXGWWLWAXTNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2/c1-12(2)26-14(4)23-16-17(21-13(3)22-18(16)26)24-15-8-10-25(11-9-15)19(27)28-20(5,6)7/h12,15H,8-11H2,1-7H3,(H,21,22,24).
What are the key properties of tert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate has a molecular weight of 388.52 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,8-dimethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 156513318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).