ethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate

C24H24N6O2S — CID 139215781

IUPACethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1sc(Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)nc1C
InChIInChI=1S/C24H24N6O2S/c1-4-32-22(31)13-21-16(3)27-24(33-21)28-18-8-7-15(2)20(12-18)30-23-26-11-9-19(29-23)17-6-5-10-25-14-17/h5-12,14H,4,13H2,1-3H3,(H,27,28)(H,26,29,30)
InChIKeyHDOYRSZJLPEJBW-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.20
Rot. Bonds8

About ethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate

ethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate (PubChem CID 139215781) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is ethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate
PubChem CID139215781
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Nameethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1sc(Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)nc1C
InChIInChI=1S/C24H24N6O2S/c1-4-32-22(31)13-21-16(3)27-24(33-21)28-18-8-7-15(2)20(12-18)30-23-26-11-9-19(29-23)17-6-5-10-25-14-17/h5-12,14H,4,13H2,1-3H3,(H,27,28)(H,26,29,30)
InChIKeyHDOYRSZJLPEJBW-UHFFFAOYSA-N
XLogP5.20
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate (CID 139215781) is ethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1sc(Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)nc1C.
What is the InChIKey of ethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate?
The InChIKey is HDOYRSZJLPEJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-4-32-22(31)13-21-16(3)27-24(33-21)28-18-8-7-15(2)20(12-18)30-23-26-11-9-19(29-23)17-6-5-10-25-14-17/h5-12,14H,4,13H2,1-3H3,(H,27,28)(H,26,29,30).
What are the key properties of ethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate?
ethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate has a molecular weight of 460.56 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 139215781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).