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-ethyl-2-methylbutanoate

C33H45N11O4S — CID 89062728

IUPAC3-[[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-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OCCCNc1nc(NC(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N
InChIInChI=1S/C33H45N11O4S/c1-8-33(5,9-2)30(45)48-16-12-15-35-28-26(29(36-21(3)19-46-6)40-31(39-28)37-22(4)20-47-7)41-42-27-23(17-34)18-44(43-27)32-38-24-13-10-11-14-25(24)49-32/h10-11,13-14,18,21-22H,8-9,12,15-16,19-20H2,1-7H3,(H3,35,36,37,39,40)/b42-41+
InChIKeyHVTUKIYURZMCAD-WQVHNPAPSA-N
MW691.86 g/mol
LogP6.62
Rot. Bonds19

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-ethyl-2-methylbutanoate

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-ethyl-2-methylbutanoate (PubChem CID 89062728) has the molecular formula C33H45N11O4S and a molecular weight of 691.86 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-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name3-[[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-ethyl-2-methylbutanoate
PubChem CID89062728
Molecular FormulaC33H45N11O4S
Molecular Weight691.86 g/mol
Exact Mass691.34
IUPAC Name3-[[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-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OCCCNc1nc(NC(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N
InChIInChI=1S/C33H45N11O4S/c1-8-33(5,9-2)30(45)48-16-12-15-35-28-26(29(36-21(3)19-46-6)40-31(39-28)37-22(4)20-47-7)41-42-27-23(17-34)18-44(43-27)32-38-24-13-10-11-14-25(24)49-32/h10-11,13-14,18,21-22H,8-9,12,15-16,19-20H2,1-7H3,(H3,35,36,37,39,40)/b42-41+
InChIKeyHVTUKIYURZMCAD-WQVHNPAPSA-N
XLogP6.62
TPSA185.85 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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'}

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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-ethyl-2-methylbutanoate?
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-ethyl-2-methylbutanoate (CID 89062728) 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-ethyl-2-methylbutanoate.
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-ethyl-2-methylbutanoate?
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-ethyl-2-methylbutanoate is CCC(C)(CC)C(=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 2-ethyl-2-methylbutanoate?
The InChIKey is HVTUKIYURZMCAD-WQVHNPAPSA-N. The full InChI is InChI=1S/C33H45N11O4S/c1-8-33(5,9-2)30(45)48-16-12-15-35-28-26(29(36-21(3)19-46-6)40-31(39-28)37-22(4)20-47-7)41-42-27-23(17-34)18-44(43-27)32-38-24-13-10-11-14-25(24)49-32/h10-11,13-14,18,21-22H,8-9,12,15-16,19-20H2,1-7H3,(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 2-ethyl-2-methylbutanoate?
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-ethyl-2-methylbutanoate has a molecular weight of 691.86 g/mol, XLogP of 6.62, 19 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 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 89062728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).