tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C28H33N9O2 — CID 166636209

IUPACtert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)c1cnc2ccc(-c3ccnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)n3)cc2n1
InChIInChI=1S/C28H33N9O2/c1-28(2,3)39-27(38)37-14-12-36(13-15-37)20-7-9-24(31-17-20)34-26-29-11-10-21(33-26)19-6-8-22-23(16-19)32-25(18-30-22)35(4)5/h6-11,16-18H,12-15H2,1-5H3,(H,29,31,33,34)
InChIKeyLENACEFVVLJJPE-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.35
Rot. Bonds5

About tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 166636209) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID166636209
Molecular FormulaC28H33N9O2
Molecular Weight527.63 g/mol
Exact Mass527.28
IUPAC Nametert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)c1cnc2ccc(-c3ccnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)n3)cc2n1
InChIInChI=1S/C28H33N9O2/c1-28(2,3)39-27(38)37-14-12-36(13-15-37)20-7-9-24(31-17-20)34-26-29-11-10-21(33-26)19-6-8-22-23(16-19)32-25(18-30-22)35(4)5/h6-11,16-18H,12-15H2,1-5H3,(H,29,31,33,34)
InChIKeyLENACEFVVLJJPE-UHFFFAOYSA-N
XLogP4.35
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 166636209) is tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CN(C)c1cnc2ccc(-c3ccnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)n3)cc2n1.
What is the InChIKey of tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is LENACEFVVLJJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2/c1-28(2,3)39-27(38)37-14-12-36(13-15-37)20-7-9-24(31-17-20)34-26-29-11-10-21(33-26)19-6-8-22-23(16-19)32-25(18-30-22)35(4)5/h6-11,16-18H,12-15H2,1-5H3,(H,29,31,33,34).
What are the key properties of tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 527.63 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166636209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).