ethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate

C27H26N6O2S — CID 127024493

IUPACethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cccc([C@H](C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1
InChIInChI=1S/C27H26N6O2S/c1-4-35-27(34)15-33-14-22(13-29-33)20-7-5-6-19(10-20)17(2)30-26-12-24(31-18(3)32-26)21-8-9-23-25(11-21)36-16-28-23/h5-14,16-17H,4,15H2,1-3H3,(H,30,31,32)/t17-/m0/s1
InChIKeyNQDCKGBJOGMGPJ-KRWDZBQOSA-N
MW498.61 g/mol
LogP5.66
Rot. Bonds8

About ethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate

ethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate (PubChem CID 127024493) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is ethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate
PubChem CID127024493
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Nameethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cccc([C@H](C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1
InChIInChI=1S/C27H26N6O2S/c1-4-35-27(34)15-33-14-22(13-29-33)20-7-5-6-19(10-20)17(2)30-26-12-24(31-18(3)32-26)21-8-9-23-25(11-21)36-16-28-23/h5-14,16-17H,4,15H2,1-3H3,(H,30,31,32)/t17-/m0/s1
InChIKeyNQDCKGBJOGMGPJ-KRWDZBQOSA-N
XLogP5.66
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate (CID 127024493) is ethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cccc([C@H](C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1.
What is the InChIKey of ethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate?
The InChIKey is NQDCKGBJOGMGPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-4-35-27(34)15-33-14-22(13-29-33)20-7-5-6-19(10-20)17(2)30-26-12-24(31-18(3)32-26)21-8-9-23-25(11-21)36-16-28-23/h5-14,16-17H,4,15H2,1-3H3,(H,30,31,32)/t17-/m0/s1.
What are the key properties of ethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate?
ethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate has a molecular weight of 498.61 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 127024493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).