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

C30H36FN9O2 — CID 166633569

IUPACtert-butyl 4-[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1
InChIInChI=1S/C30H36FN9O2/c1-6-38(7-2)26-19-32-23-10-8-20(16-24(23)35-26)27-22(31)18-34-28(37-27)36-25-11-9-21(17-33-25)39-12-14-40(15-13-39)29(41)42-30(3,4)5/h8-11,16-19H,6-7,12-15H2,1-5H3,(H,33,34,36,37)
InChIKeySWGBGQADKNKSOQ-UHFFFAOYSA-N
MW573.68 g/mol
LogP5.27
Rot. Bonds7

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

tert-butyl 4-[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 166633569) has the molecular formula C30H36FN9O2 and a molecular weight of 573.68 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID166633569
Molecular FormulaC30H36FN9O2
Molecular Weight573.68 g/mol
Exact Mass573.30
IUPAC Nametert-butyl 4-[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1
InChIInChI=1S/C30H36FN9O2/c1-6-38(7-2)26-19-32-23-10-8-20(16-24(23)35-26)27-22(31)18-34-28(37-27)36-25-11-9-21(17-33-25)39-12-14-40(15-13-39)29(41)42-30(3,4)5/h8-11,16-19H,6-7,12-15H2,1-5H3,(H,33,34,36,37)
InChIKeySWGBGQADKNKSOQ-UHFFFAOYSA-N
XLogP5.27
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 55.27
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-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 166633569) is tert-butyl 4-[6-[[4-[3-(diethylamino)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-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CCN(CC)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-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SWGBGQADKNKSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN9O2/c1-6-38(7-2)26-19-32-23-10-8-20(16-24(23)35-26)27-22(31)18-34-28(37-27)36-25-11-9-21(17-33-25)39-12-14-40(15-13-39)29(41)42-30(3,4)5/h8-11,16-19H,6-7,12-15H2,1-5H3,(H,33,34,36,37).
What are the key properties of tert-butyl 4-[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 573.68 g/mol, XLogP of 5.27, 7 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-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166633569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).