tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

C17H20N4O2S — CID 21062857

IUPACtert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESC#Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2s1
InChIInChI=1S/C17H20N4O2S/c1-5-12-10-13-14(18-11-19-15(13)24-12)20-6-8-21(9-7-20)16(22)23-17(2,3)4/h1,10-11H,6-9H2,2-4H3
InChIKeyOSBLCERCIWCNPL-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.73
Rot. Bonds1

About tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 21062857) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID21062857
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Nametert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESC#Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2s1
InChIInChI=1S/C17H20N4O2S/c1-5-12-10-13-14(18-11-19-15(13)24-12)20-6-8-21(9-7-20)16(22)23-17(2,3)4/h1,10-11H,6-9H2,2-4H3
InChIKeyOSBLCERCIWCNPL-UHFFFAOYSA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062855
tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449
tert-butyl 4-(6-bromothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 86718055
2,2-dimethyl-1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 39072814
tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 129286081
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 175400380
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 21062857) is tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is C#Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2s1.
What is the InChIKey of tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is OSBLCERCIWCNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-5-12-10-13-14(18-11-19-15(13)24-12)20-6-8-21(9-7-20)16(22)23-17(2,3)4/h1,10-11H,6-9H2,2-4H3.
What are the key properties of tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 21062857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).