3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate

C30H37N11O4S — CID 89062705

IUPAC3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate
SMILESCCOCC(=O)OCCCNc1nc(N2CCCC2)nc(NC(C)COC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N
InChIInChI=1S/C30H37N11O4S/c1-4-44-19-24(42)45-15-9-12-32-27-25(28(33-20(2)18-43-3)36-29(35-27)40-13-7-8-14-40)37-38-26-21(16-31)17-41(39-26)30-34-22-10-5-6-11-23(22)46-30/h5-6,10-11,17,20H,4,7-9,12-15,18-19H2,1-3H3,(H2,32,33,35,36)/b38-37+
InChIKeyDYIDCJAATNYKSH-HEFFKOSUSA-N
MW647.77 g/mol
LogP4.99
Rot. Bonds16

About 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate

3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate (PubChem CID 89062705) has the molecular formula C30H37N11O4S and a molecular weight of 647.77 g/mol. Its IUPAC name is 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate.

Molecular Properties

Compound Name3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate
PubChem CID89062705
Molecular FormulaC30H37N11O4S
Molecular Weight647.77 g/mol
Exact Mass647.28
IUPAC Name3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate
SMILESCCOCC(=O)OCCCNc1nc(N2CCCC2)nc(NC(C)COC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N
InChIInChI=1S/C30H37N11O4S/c1-4-44-19-24(42)45-15-9-12-32-27-25(28(33-20(2)18-43-3)36-29(35-27)40-13-7-8-14-40)37-38-26-21(16-31)17-41(39-26)30-34-22-10-5-6-11-23(22)46-30/h5-6,10-11,17,20H,4,7-9,12-15,18-19H2,1-3H3,(H2,32,33,35,36)/b38-37+
InChIKeyDYIDCJAATNYKSH-HEFFKOSUSA-N
XLogP4.99
TPSA177.06 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 54.99
H-Bond Donors ≤ 52
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]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate?
The IUPAC name of 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate (CID 89062705) is 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate.
What is the SMILES notation for 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate?
The canonical SMILES for 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate is CCOCC(=O)OCCCNc1nc(N2CCCC2)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]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate?
The InChIKey is DYIDCJAATNYKSH-HEFFKOSUSA-N. The full InChI is InChI=1S/C30H37N11O4S/c1-4-44-19-24(42)45-15-9-12-32-27-25(28(33-20(2)18-43-3)36-29(35-27)40-13-7-8-14-40)37-38-26-21(16-31)17-41(39-26)30-34-22-10-5-6-11-23(22)46-30/h5-6,10-11,17,20H,4,7-9,12-15,18-19H2,1-3H3,(H2,32,33,35,36)/b38-37+.
What are the key properties of 3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate?
3-[[5-[[1-(1,3-benzothiazol-2-yl)-4-cyanopyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate has a molecular weight of 647.77 g/mol, XLogP of 4.99, 16 rotatable bonds, 2 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]-6-(1-methoxypropan-2-ylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]amino]propyl 2-ethoxyacetate is sourced from PubChem (CID 89062705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).