tert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate

C17H26N6O2 — CID 160775110

IUPACtert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)N1c1ncnc2c1ncn2C
InChIInChI=1S/C17H26N6O2/c1-11-7-22(16(24)25-17(3,4)5)8-12(2)23(11)15-13-14(18-9-19-15)21(6)10-20-13/h9-12H,7-8H2,1-6H3
InChIKeyRZVLIYNLDRCCMB-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.20
Rot. Bonds1

About tert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate

tert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate (PubChem CID 160775110) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is tert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate
PubChem CID160775110
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Nametert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)N1c1ncnc2c1ncn2C
InChIInChI=1S/C17H26N6O2/c1-11-7-22(16(24)25-17(3,4)5)8-12(2)23(11)15-13-14(18-9-19-15)21(6)10-20-13/h9-12H,7-8H2,1-6H3
InChIKeyRZVLIYNLDRCCMB-UHFFFAOYSA-N
XLogP2.20
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride
CID 131725227
tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986
tert-butyl 4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
CID 172678363
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860
tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
CID 167217529
tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499530
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
[1-(9-methylpurin-6-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163351886
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
[2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 155798968
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 100617259
tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate (CID 160775110) is tert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC(C)N1c1ncnc2c1ncn2C.
What is the InChIKey of tert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate?
The InChIKey is RZVLIYNLDRCCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-11-7-22(16(24)25-17(3,4)5)8-12(2)23(11)15-13-14(18-9-19-15)21(6)10-20-13/h9-12H,7-8H2,1-6H3.
What are the key properties of tert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate?
tert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate has a molecular weight of 346.44 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dimethyl-4-(9-methylpurin-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 160775110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).