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

C33H45N11O4S2 — CID 89062729

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 3-ethyl-3-sulfanylpentanoate

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 (PubChem CID 89062729) has the molecular formula C33H45N11O4S2 and a molecular weight of 723.93 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 3-ethyl-3-sulfanylpentanoate.

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 3-ethyl-3-sulfanylpentanoate
• PubChem CID: 89062729
• Molecular Formula: C33H45N11O4S2
• Molecular Weight: 723.93 g/mol
• Exact Mass: 723.31
• 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 3-ethyl-3-sulfanylpentanoate
• SMILES: CCC(S)(CC)CC(=O)OCCCNc1nc(NC(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N
• InChI: InChI=1S/C33H45N11O4S2/c1-7-33(49,8-2)16-26(45)48-15-11-14-35-29-27(30(36-21(3)19-46-5)40-31(39-29)37-22(4)20-47-6)41-42-28-23(17-34)18-44(43-28)32-38-24-12-9-10-13-25(24)50-32/h9-10,12-13,18,21-22,49H,7-8,11,14-16,19-20H2,1-6H3,(H3,35,36,37,39,40)/b42-41+
• InChIKey: SAARXYUZNZEUPX-WQVHNPAPSA-N
• XLogP: 6.68
• TPSA: 185.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.93
LogP ≤ 5	6.68
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 3-ethyl-3-sulfanylpentanoate?

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 3-ethyl-3-sulfanylpentanoate (CID 89062729) 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 3-ethyl-3-sulfanylpentanoate.

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 3-ethyl-3-sulfanylpentanoate?

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 3-ethyl-3-sulfanylpentanoate is CCC(S)(CC)CC(=O)OCCCNc1nc(NC(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N.

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 3-ethyl-3-sulfanylpentanoate?

The InChIKey is SAARXYUZNZEUPX-WQVHNPAPSA-N. The full InChI is InChI=1S/C33H45N11O4S2/c1-7-33(49,8-2)16-26(45)48-15-11-14-35-29-27(30(36-21(3)19-46-5)40-31(39-29)37-22(4)20-47-6)41-42-28-23(17-34)18-44(43-28)32-38-24-12-9-10-13-25(24)50-32/h9-10,12-13,18,21-22,49H,7-8,11,14-16,19-20H2,1-6H3,(H3,35,36,37,39,40)/b42-41+.

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 3-ethyl-3-sulfanylpentanoate?

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 has a molecular weight of 723.93 g/mol, XLogP of 6.68, 20 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 3-ethyl-3-sulfanylpentanoate is sourced from PubChem (CID 89062729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).