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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate

C106H138N46O16S4 — CID 158832722

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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate (PubChem CID 158832722) has the molecular formula C106H138N46O16S4 and a molecular weight of 2440.84 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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate.

Molecular Properties

• Compound Name: 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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate
• PubChem CID: 158832722
• Molecular Formula: C106H138N46O16S4
• Molecular Weight: 2440.84 g/mol
• Exact Mass: 2439.03
• IUPAC Name: 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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate
• SMILES: COCC(C)Nc1nc(NCCCOC(=O)CS)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1.COCC(C)Nc1nc(NCCCOC(=O)CS)c(/N=N/c2nn(-c3ncccn3)cc2C#N)c(NC(C)COC)n1.COCC(C)Nc1nc(NCCCOC(C)=O)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1.COCC(C)Nc1nc(NCCCOC(C)=O)c(/N=N/c2nn(-c3ncccn3)cc2C#N)c(NC(C)COC)n1
• InChI: InChI=1S/C28H35N11O4S2.C28H35N11O4S.C25H34N12O4S.C25H34N12O4/c1-17(14-41-3)31-26-23(25(30-10-7-11-43-22(40)16-44)34-27(35-26)32-18(2)15-42-4)36-37-24-19(12-29)13-39(38-24)28-33-20-8-5-6-9-21(20)45-28;1-17(15-41-4)31-26-23(25(30-11-8-12-43-19(3)40)34-27(35-26)32-18(2)16-42-5)36-37-24-20(13-29)14-39(38-24)28-33-21-9-6-7-10-22(21)44-28;1-16(13-39-3)30-23-20(34-35-21-18(11-26)12-37(36-21)25-28-7-5-8-29-25)22(27-9-6-10-41-19(38)15-42)32-24(33-23)31-17(2)14-40-4;1-16(14-39-4)30-23-20(34-35-21-19(12-26)13-37(36-21)25-28-8-6-9-29-25)22(27-10-7-11-41-18(3)38)32-24(33-23)31-17(2)15-40-5/h5-6,8-9,13,17-18,44H,7,10-11,14-16H2,1-4H3,(H3,30,31,32,34,35);6-7,9-10,14,17-18H,8,11-12,15-16H2,1-5H3,(H3,30,31,32,34,35);5,7-8,12,16-17,42H,6,9-10,13-15H2,1-4H3,(H3,27,30,31,32,33);6,8-9,13,16-17H,7,10-11,14-15H2,1-5H3,(H3,27,30,31,32,33)/b2*37-36+;2*35-34+
• InChIKey: IXGDAQNSYRMQMO-NYMDBSTBSA-N
• XLogP: 15.45
• TPSA: 769.18 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 66
• Rotatable Bonds: 66
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2440.84
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	66

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate (CID 158832722) 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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate is COCC(C)Nc1nc(NCCCOC(=O)CS)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1.COCC(C)Nc1nc(NCCCOC(=O)CS)c(/N=N/c2nn(-c3ncccn3)cc2C#N)c(NC(C)COC)n1.COCC(C)Nc1nc(NCCCOC(C)=O)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1.COCC(C)Nc1nc(NCCCOC(C)=O)c(/N=N/c2nn(-c3ncccn3)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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate?

The InChIKey is IXGDAQNSYRMQMO-NYMDBSTBSA-N. The full InChI is InChI=1S/C28H35N11O4S2.C28H35N11O4S.C25H34N12O4S.C25H34N12O4/c1-17(14-41-3)31-26-23(25(30-10-7-11-43-22(40)16-44)34-27(35-26)32-18(2)15-42-4)36-37-24-19(12-29)13-39(38-24)28-33-20-8-5-6-9-21(20)45-28;1-17(15-41-4)31-26-23(25(30-11-8-12-43-19(3)40)34-27(35-26)32-18(2)16-42-5)36-37-24-20(13-29)14-39(38-24)28-33-21-9-6-7-10-22(21)44-28;1-16(13-39-3)30-23-20(34-35-21-18(11-26)12-37(36-21)25-28-7-5-8-29-25)22(27-9-6-10-41-19(38)15-42)32-24(33-23)31-17(2)14-40-4;1-16(14-39-4)30-23-20(34-35-21-19(12-26)13-37(36-21)25-28-8-6-9-29-25)22(27-10-7-11-41-18(3)38)32-24(33-23)31-17(2)15-40-5/h5-6,8-9,13,17-18,44H,7,10-11,14-16H2,1-4H3,(H3,30,31,32,34,35);6-7,9-10,14,17-18H,8,11-12,15-16H2,1-5H3,(H3,30,31,32,34,35);5,7-8,12,16-17,42H,6,9-10,13-15H2,1-4H3,(H3,27,30,31,32,33);6,8-9,13,16-17H,7,10-11,14-15H2,1-5H3,(H3,27,30,31,32,33)/b2*37-36+;2*35-34+.

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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate has a molecular weight of 2440.84 g/mol, XLogP of 15.45, 66 rotatable bonds, 14 hydrogen bond donors, and 66 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 acetate;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;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl acetate;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-2,6-bis(1-methoxypropan-2-ylamino)pyrimidin-4-yl]amino]propyl 2-sulfanylacetate is sourced from PubChem (CID 158832722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).