tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C28H32FN9O2 — CID 166633043

IUPACtert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)c1cnc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1
InChIInChI=1S/C28H32FN9O2/c1-28(2,3)40-27(39)38-12-10-37(11-13-38)19-7-9-23(31-15-19)34-26-32-16-20(29)25(35-26)18-6-8-21-22(14-18)33-24(17-30-21)36(4)5/h6-9,14-17H,10-13H2,1-5H3,(H,31,32,34,35)
InChIKeySBXXIBUTYOCORP-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 166633043) has the molecular formula C28H32FN9O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID166633043
Molecular FormulaC28H32FN9O2
Molecular Weight545.62 g/mol
Exact Mass545.27
IUPAC Nametert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)c1cnc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1
InChIInChI=1S/C28H32FN9O2/c1-28(2,3)40-27(39)38-12-10-37(11-13-38)19-7-9-23(31-15-19)34-26-32-16-20(29)25(35-26)18-6-8-21-22(14-18)33-24(17-30-21)36(4)5/h6-9,14-17H,10-13H2,1-5H3,(H,31,32,34,35)
InChIKeySBXXIBUTYOCORP-UHFFFAOYSA-N
XLogP4.49
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.49
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]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 166633043) is tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CN(C)c1cnc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1.
What is the InChIKey of tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SBXXIBUTYOCORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O2/c1-28(2,3)40-27(39)38-12-10-37(11-13-38)19-7-9-23(31-15-19)34-26-32-16-20(29)25(35-26)18-6-8-21-22(14-18)33-24(17-30-21)36(4)5/h6-9,14-17H,10-13H2,1-5H3,(H,31,32,34,35).
What are the key properties of tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 545.62 g/mol, XLogP of 4.49, 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]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166633043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).