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

C28H35N11O4S2 — CID 59207394

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-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-sulfanylacetate (PubChem CID 59207394) has the molecular formula C28H35N11O4S2 and a molecular weight of 653.80 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-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 2-sulfanylacetate
• PubChem CID: 59207394
• Molecular Formula: C28H35N11O4S2
• Molecular Weight: 653.80 g/mol
• Exact Mass: 653.23
• 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 2-sulfanylacetate
• SMILES: COCC(C)Nc1nc(NCCCOC(=O)CS)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1
• InChI: InChI=1S/C28H35N11O4S2/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/h5-6,8-9,13,17-18,44H,7,10-11,14-16H2,1-4H3,(H3,30,31,32,34,35)/b37-36+
• InChIKey: AXWZNEMSJDVURR-BSRQYYOTSA-N
• XLogP: 4.73
• TPSA: 185.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.80
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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'}

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-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-sulfanylacetate (CID 59207394) 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-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-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-sulfanylacetate is COCC(C)Nc1nc(NCCCOC(=O)CS)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-sulfanylacetate?

The InChIKey is AXWZNEMSJDVURR-BSRQYYOTSA-N. The full InChI is InChI=1S/C28H35N11O4S2/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/h5-6,8-9,13,17-18,44H,7,10-11,14-16H2,1-4H3,(H3,30,31,32,34,35)/b37-36+.

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-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-sulfanylacetate has a molecular weight of 653.80 g/mol, XLogP of 4.73, 17 rotatable bonds, 4 hydrogen bond donors, and 17 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-sulfanylacetate is sourced from PubChem (CID 59207394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).