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

C27H31FN8O2S — CID 169073849

IUPACtert-butyl 4-[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)c1nc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C27H31FN8O2S/c1-27(2,3)38-26(37)36-12-10-35(11-13-36)18-7-9-22(29-15-18)32-24-30-16-19(28)23(33-24)17-6-8-20-21(14-17)39-25(31-20)34(4)5/h6-9,14-16H,10-13H2,1-5H3,(H,29,30,32,33)
InChIKeyHPJNRYOJHLZCRY-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.15
Rot. Bonds5

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

tert-butyl 4-[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 169073849) has the molecular formula C27H31FN8O2S and a molecular weight of 550.66 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID169073849
Molecular FormulaC27H31FN8O2S
Molecular Weight550.66 g/mol
Exact Mass550.23
IUPAC Nametert-butyl 4-[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)c1nc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C27H31FN8O2S/c1-27(2,3)38-26(37)36-12-10-35(11-13-36)18-7-9-22(29-15-18)32-24-30-16-19(28)23(33-24)17-6-8-20-21(14-17)39-25(31-20)34(4)5/h6-9,14-16H,10-13H2,1-5H3,(H,29,30,32,33)
InChIKeyHPJNRYOJHLZCRY-UHFFFAOYSA-N
XLogP5.15
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.15
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-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 169073849) is tert-butyl 4-[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CN(C)c1nc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1.
What is the InChIKey of tert-butyl 4-[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HPJNRYOJHLZCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2S/c1-27(2,3)38-26(37)36-12-10-35(11-13-36)18-7-9-22(29-15-18)32-24-30-16-19(28)23(33-24)17-6-8-20-21(14-17)39-25(31-20)34(4)5/h6-9,14-16H,10-13H2,1-5H3,(H,29,30,32,33).
What are the key properties of tert-butyl 4-[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 550.66 g/mol, XLogP of 5.15, 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-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 169073849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).