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

C28H35N11O4S — CID 59207432

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 acetate (PubChem CID 59207432) has the molecular formula C28H35N11O4S and a molecular weight of 621.73 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.

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
• PubChem CID: 59207432
• Molecular Formula: C28H35N11O4S
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.26
• 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
• SMILES: COCC(C)Nc1nc(NCCCOC(C)=O)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1
• InChI: InChI=1S/C28H35N11O4S/c1-17(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/h6-7,9-10,14,17-18H,8,11-12,15-16H2,1-5H3,(H3,30,31,32,34,35)/b37-36+
• InChIKey: GKQQLLPULVITCQ-BSRQYYOTSA-N
• XLogP: 4.82
• TPSA: 185.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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'}

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?

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 (CID 59207432) 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.

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?

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 is COCC(C)Nc1nc(NCCCOC(C)=O)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 acetate?

The InChIKey is GKQQLLPULVITCQ-BSRQYYOTSA-N. The full InChI is InChI=1S/C28H35N11O4S/c1-17(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/h6-7,9-10,14,17-18H,8,11-12,15-16H2,1-5H3,(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 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 acetate has a molecular weight of 621.73 g/mol, XLogP of 4.82, 16 rotatable bonds, 3 hydrogen bond donors, and 16 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 is sourced from PubChem (CID 59207432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).