bis[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-sulfanylbutanedioate

C56H68N22O8S3 — CID 89097063

IUPACbis[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-sulfanylbutanedioate
SMILESCOCC(C)Nc1nc(NCCCOC(=O)CC(S)C(=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/c1-32(28-81-5)61-50-44(71-73-46-36(24-57)26-77(75-46)55-65-38-15-9-11-17-41(38)88-55)48(67-53(69-50)63-34(3)30-83-7)59-19-13-21-85-43(79)23-40(87)52(80)86-22-14-20-60-49-45(51(62-33(2)29-82-6)70-54(68-49)64-35(4)31-84-8)72-74-47-37(25-58)27-78(76-47)56-66-39-16-10-12-18-42(39)89-56/h9-12,15-18,26-27,32-35,40,87H,13-14,19-23,28-31H2,1-8H3,(H3,59,61,63,67,69)(H3,60,62,64,68,70)/b73-71+,74-72+
InChIKeyUWXDNBIOYYMPIK-SHIROVHISA-N
MW1273.51 g/mol
LogP9.30
Rot. Bonds35

About bis[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-sulfanylbutanedioate

bis[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-sulfanylbutanedioate (PubChem CID 89097063) has the molecular formula C56H68N22O8S3 and a molecular weight of 1273.51 g/mol. Its IUPAC name is bis[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-sulfanylbutanedioate.

Molecular Properties

Compound Namebis[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-sulfanylbutanedioate
PubChem CID89097063
Molecular FormulaC56H68N22O8S3
Molecular Weight1273.51 g/mol
Exact Mass1272.48
IUPAC Namebis[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-sulfanylbutanedioate
SMILESCOCC(C)Nc1nc(NCCCOC(=O)CC(S)C(=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/c1-32(28-81-5)61-50-44(71-73-46-36(24-57)26-77(75-46)55-65-38-15-9-11-17-41(38)88-55)48(67-53(69-50)63-34(3)30-83-7)59-19-13-21-85-43(79)23-40(87)52(80)86-22-14-20-60-49-45(51(62-33(2)29-82-6)70-54(68-49)64-35(4)31-84-8)72-74-47-37(25-58)27-78(76-47)56-66-39-16-10-12-18-42(39)89-56/h9-12,15-18,26-27,32-35,40,87H,13-14,19-23,28-31H2,1-8H3,(H3,59,61,63,67,69)(H3,60,62,64,68,70)/b73-71+,74-72+
InChIKeyUWXDNBIOYYMPIK-SHIROVHISA-N
XLogP9.30
TPSA371.70 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds35
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001273.51
LogP ≤ 59.30
H-Bond Donors ≤ 57
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[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-sulfanylbutanedioate?
The IUPAC name of bis[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-sulfanylbutanedioate (CID 89097063) is bis[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-sulfanylbutanedioate.
What is the SMILES notation for bis[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-sulfanylbutanedioate?
The canonical SMILES for bis[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-sulfanylbutanedioate is COCC(C)Nc1nc(NCCCOC(=O)CC(S)C(=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 bis[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-sulfanylbutanedioate?
The InChIKey is UWXDNBIOYYMPIK-SHIROVHISA-N. The full InChI is InChI=1S/C56H68N22O8S3/c1-32(28-81-5)61-50-44(71-73-46-36(24-57)26-77(75-46)55-65-38-15-9-11-17-41(38)88-55)48(67-53(69-50)63-34(3)30-83-7)59-19-13-21-85-43(79)23-40(87)52(80)86-22-14-20-60-49-45(51(62-33(2)29-82-6)70-54(68-49)64-35(4)31-84-8)72-74-47-37(25-58)27-78(76-47)56-66-39-16-10-12-18-42(39)89-56/h9-12,15-18,26-27,32-35,40,87H,13-14,19-23,28-31H2,1-8H3,(H3,59,61,63,67,69)(H3,60,62,64,68,70)/b73-71+,74-72+.
What are the key properties of bis[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-sulfanylbutanedioate?
bis[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-sulfanylbutanedioate has a molecular weight of 1273.51 g/mol, XLogP of 9.30, 35 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for bis[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-sulfanylbutanedioate is sourced from PubChem (CID 89097063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).