3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate

C56H68N22O8S3 — CID 140598108

IUPAC3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate
SMILESCOCC(C)Nc1nc(NCCCOC(=O)CSCC(=O)OCCCNc2nc(NC(C)COC)nc(NC(C)COC)c2/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1
InChIInChI=1S/C56H68N22O8S3/c1-33(27-81-5)61-51-45(71-73-47-37(23-57)25-77(75-47)55-65-39-15-9-11-17-41(39)88-55)49(67-53(69-51)63-35(3)29-83-7)59-19-13-21-85-43(79)31-87-32-44(80)86-22-14-20-60-50-46(52(62-34(2)28-82-6)70-54(68-50)64-36(4)30-84-8)72-74-48-38(24-58)26-78(76-48)56-66-40-16-10-12-18-42(40)89-56/h9-12,15-18,25-26,33-36H,13-14,19-22,27-32H2,1-8H3,(H3,59,61,63,67,69)(H3,60,62,64,68,70)/b73-71+,74-72+
InChIKeyWNJDRLSBVQORDM-SHIROVHISA-N
MW1273.51 g/mol
LogP9.34
Rot. Bonds36

About 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate

3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate (PubChem CID 140598108) has the molecular formula C56H68N22O8S3 and a molecular weight of 1273.51 g/mol. Its IUPAC name is 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate
PubChem CID140598108
Molecular FormulaC56H68N22O8S3
Molecular Weight1273.51 g/mol
Exact Mass1272.48
IUPAC Name3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate
SMILESCOCC(C)Nc1nc(NCCCOC(=O)CSCC(=O)OCCCNc2nc(NC(C)COC)nc(NC(C)COC)c2/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1
InChIInChI=1S/C56H68N22O8S3/c1-33(27-81-5)61-51-45(71-73-47-37(23-57)25-77(75-47)55-65-39-15-9-11-17-41(39)88-55)49(67-53(69-51)63-35(3)29-83-7)59-19-13-21-85-43(79)31-87-32-44(80)86-22-14-20-60-50-46(52(62-34(2)28-82-6)70-54(68-50)64-36(4)30-84-8)72-74-48-38(24-58)26-78(76-48)56-66-40-16-10-12-18-42(40)89-56/h9-12,15-18,25-26,33-36H,13-14,19-22,27-32H2,1-8H3,(H3,59,61,63,67,69)(H3,60,62,64,68,70)/b73-71+,74-72+
InChIKeyWNJDRLSBVQORDM-SHIROVHISA-N
XLogP9.34
TPSA371.70 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds36
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001273.51
LogP ≤ 59.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate
CID 59207394
3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 3-ethyl-3-sulfanylpentanoate
CID 89062729
3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(4-nitrophenyl)pyrazole-4-carbonitrile
CID 59294970
3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid
CID 59207423
3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid
CID 59207451
2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid
CID 59207355
1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]-5-methylpyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-5-methyl-1-pyrimidin-5-ylpyrazole-4-carbonitrile;carbon dioxide;2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;3-[[5-[(4-cyano-1-pyrazin-2-ylpyrazol-3-yl)diazenyl]-2-(2,4-dimethylanilino)-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propanoic acid;2-[2-[3-[[5-[(4-cyano-1-pyridin-3-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propoxy]-2-oxoethoxy]acetic acid
CID 158442951
1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile
CID 71173250
5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
CID 89202125
[4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate
CID 89062724
1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]-5-methylpyrazole-4-carbonitrile;3-[[4,6-bis(3-methoxypropylamino)-2-[(2,4,6-trimethylphenyl)methyl]pyrimidin-5-yl]diazenyl]-5-isocyano-1-pyridin-3-ylpyrazole-4-carbonitrile;3-[[4,6-bis(3-methoxypropylamino)-2-[(2,4,6-trimethylphenyl)methyl]pyrimidin-5-yl]diazenyl]-5-methyl-1-pyrimidin-5-ylpyrazole-4-carbonitrile;3-[[5-[(4-cyano-5-ethyl-1-quinolin-2-ylpyrazol-3-yl)diazenyl]-2-(diethylamino)-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-[(2,4,6-trimethylphenyl)methyl]pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid;3-[[2-(3-methoxy-2-methylpropyl)-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile
CID 161280066
N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide
CID 161433046

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate?
The IUPAC name of 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate (CID 140598108) is 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate is COCC(C)Nc1nc(NCCCOC(=O)CSCC(=O)OCCCNc2nc(NC(C)COC)nc(NC(C)COC)c2/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1.
What is the InChIKey of 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate?
The InChIKey is WNJDRLSBVQORDM-SHIROVHISA-N. The full InChI is InChI=1S/C56H68N22O8S3/c1-33(27-81-5)61-51-45(71-73-47-37(23-57)25-77(75-47)55-65-39-15-9-11-17-41(39)88-55)49(67-53(69-51)63-35(3)29-83-7)59-19-13-21-85-43(79)31-87-32-44(80)86-22-14-20-60-50-46(52(62-34(2)28-82-6)70-54(68-50)64-36(4)30-84-8)72-74-48-38(24-58)26-78(76-48)56-66-40-16-10-12-18-42(40)89-56/h9-12,15-18,25-26,33-36H,13-14,19-22,27-32H2,1-8H3,(H3,59,61,63,67,69)(H3,60,62,64,68,70)/b73-71+,74-72+.
What are the key properties of 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate?
3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate has a molecular weight of 1273.51 g/mol, XLogP of 9.34, 36 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-[2-[3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propoxy]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 140598108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).