ethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate

C22H20FN5O2S — CID 87812570

IUPACethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate
SMILESCCOC(=O)c1cc(N(C)c2ccc3nc(Nc4cc(C)ccn4)sc3n2)ccc1F
InChIInChI=1S/C22H20FN5O2S/c1-4-30-21(29)15-12-14(5-6-16(15)23)28(3)19-8-7-17-20(27-19)31-22(25-17)26-18-11-13(2)9-10-24-18/h5-12H,4H2,1-3H3,(H,24,25,26)
InChIKeyZGGGWUYDXJTHJO-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.22
Rot. Bonds6

About ethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate

ethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate (PubChem CID 87812570) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate
PubChem CID87812570
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Nameethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate
SMILESCCOC(=O)c1cc(N(C)c2ccc3nc(Nc4cc(C)ccn4)sc3n2)ccc1F
InChIInChI=1S/C22H20FN5O2S/c1-4-30-21(29)15-12-14(5-6-16(15)23)28(3)19-8-7-17-20(27-19)31-22(25-17)26-18-11-13(2)9-10-24-18/h5-12H,4H2,1-3H3,(H,24,25,26)
InChIKeyZGGGWUYDXJTHJO-UHFFFAOYSA-N
XLogP5.22
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate?
The IUPAC name of ethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate (CID 87812570) is ethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate?
The canonical SMILES for ethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate is CCOC(=O)c1cc(N(C)c2ccc3nc(Nc4cc(C)ccn4)sc3n2)ccc1F.
What is the InChIKey of ethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate?
The InChIKey is ZGGGWUYDXJTHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-4-30-21(29)15-12-14(5-6-16(15)23)28(3)19-8-7-17-20(27-19)31-22(25-17)26-18-11-13(2)9-10-24-18/h5-12H,4H2,1-3H3,(H,24,25,26).
What are the key properties of ethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate?
ethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate has a molecular weight of 437.50 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-5-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]benzoate is sourced from PubChem (CID 87812570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).