ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

C25H25FN8O2 — CID 166636529

IUPACethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIInChI=1S/C25H25FN8O2/c1-2-36-25(35)34-11-9-33(10-12-34)16-17-3-6-22(29-14-17)31-24-30-15-19(26)23(32-24)18-4-5-20-21(13-18)28-8-7-27-20/h3-8,13-15H,2,9-12,16H2,1H3,(H,29,30,31,32)
InChIKeySNTVNRBNNVTVBW-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.64
Rot. Bonds6

About ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 166636529) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID166636529
Molecular FormulaC25H25FN8O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Nameethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIInChI=1S/C25H25FN8O2/c1-2-36-25(35)34-11-9-33(10-12-34)16-17-3-6-22(29-14-17)31-24-30-15-19(26)23(32-24)18-4-5-20-21(13-18)28-8-7-27-20/h3-8,13-15H,2,9-12,16H2,1H3,(H,29,30,31,32)
InChIKeySNTVNRBNNVTVBW-UHFFFAOYSA-N
XLogP3.64
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 166636529) is ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1.
What is the InChIKey of ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is SNTVNRBNNVTVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2/c1-2-36-25(35)34-11-9-33(10-12-34)16-17-3-6-22(29-14-17)31-24-30-15-19(26)23(32-24)18-4-5-20-21(13-18)28-8-7-27-20/h3-8,13-15H,2,9-12,16H2,1H3,(H,29,30,31,32).
What are the key properties of ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 488.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 166636529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).