ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate

C24H36N6O2S — CID 11374869

IUPACethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)s2)CC1
InChIInChI=1S/C24H36N6O2S/c1-6-32-22(31)30-13-11-29(12-14-30)20-8-7-19(33-20)18-9-10-25-21(27-18)26-17-15-23(2,3)28-24(4,5)16-17/h7-10,17,28H,6,11-16H2,1-5H3,(H,25,26,27)
InChIKeyAQCNLBYGNSEDAT-UHFFFAOYSA-N
MW472.66 g/mol
LogP4.20
Rot. Bonds5

About ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate

ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate (PubChem CID 11374869) has the molecular formula C24H36N6O2S and a molecular weight of 472.66 g/mol. Its IUPAC name is ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate
PubChem CID11374869
Molecular FormulaC24H36N6O2S
Molecular Weight472.66 g/mol
Exact Mass472.26
IUPAC Nameethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)s2)CC1
InChIInChI=1S/C24H36N6O2S/c1-6-32-22(31)30-13-11-29(12-14-30)20-8-7-19(33-20)18-9-10-25-21(27-18)26-17-15-23(2,3)28-24(4,5)16-17/h7-10,17,28H,6,11-16H2,1-5H3,(H,25,26,27)
InChIKeyAQCNLBYGNSEDAT-UHFFFAOYSA-N
XLogP4.20
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate (CID 11374869) is ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)s2)CC1.
What is the InChIKey of ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate?
The InChIKey is AQCNLBYGNSEDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2S/c1-6-32-22(31)30-13-11-29(12-14-30)20-8-7-19(33-20)18-9-10-25-21(27-18)26-17-15-23(2,3)28-24(4,5)16-17/h7-10,17,28H,6,11-16H2,1-5H3,(H,25,26,27).
What are the key properties of ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate?
ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate has a molecular weight of 472.66 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 11374869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).