ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate

C12H16N6O2 — CID 146042304

IUPACethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc3cn[nH]c3n2)CC1
InChIInChI=1S/C12H16N6O2/c1-2-20-12(19)18-5-3-17(4-6-18)11-13-7-9-8-14-16-10(9)15-11/h7-8H,2-6H2,1H3,(H,13,14,15,16)
InChIKeyDYYGRXCYMMQLBY-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.63
Rot. Bonds2

About ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate

ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate (PubChem CID 146042304) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate
PubChem CID146042304
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Nameethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc3cn[nH]c3n2)CC1
InChIInChI=1S/C12H16N6O2/c1-2-20-12(19)18-5-3-17(4-6-18)11-13-7-9-8-14-16-10(9)15-11/h7-8H,2-6H2,1H3,(H,13,14,15,16)
InChIKeyDYYGRXCYMMQLBY-UHFFFAOYSA-N
XLogP0.63
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
ethyl 4-[4-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302562
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
ethyl 4-[5-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 109261942
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198
ethyl 4-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302237
ethyl 4-[4-(piperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109298454
ethyl 4-imidazo[1,2-b][1,2,4,5]tetrazin-3-ylpiperazine-1-carboxylate
CID 3716660
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate (CID 146042304) is ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncc3cn[nH]c3n2)CC1.
What is the InChIKey of ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate?
The InChIKey is DYYGRXCYMMQLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-2-20-12(19)18-5-3-17(4-6-18)11-13-7-9-8-14-16-10(9)15-11/h7-8H,2-6H2,1H3,(H,13,14,15,16).
What are the key properties of ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate?
ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate has a molecular weight of 276.30 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 146042304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).