2-[2-[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]propoxy]-2-oxoethoxy]acetic acid

C30H35N11O6S — CID 59207476

IUPAC2-[2-[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]propoxy]-2-oxoethoxy]acetic acid
SMILESCOCC(C)Nc1nc(N2CCCC2)nc(NCCCOC(=O)COCC(=O)O)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N
InChIInChI=1S/C30H35N11O6S/c1-19(16-45-2)33-28-25(37-38-26-20(14-31)15-41(39-26)30-34-21-8-3-4-9-22(21)48-30)27(35-29(36-28)40-11-5-6-12-40)32-10-7-13-47-24(44)18-46-17-23(42)43/h3-4,8-9,15,19H,5-7,10-13,16-18H2,1-2H3,(H,42,43)(H2,32,33,35,36)/b38-37+
InChIKeyWEPXMHLUJDSZCQ-HEFFKOSUSA-N
MW677.75 g/mol
LogP4.05
Rot. Bonds17

About 2-[2-[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]propoxy]-2-oxoethoxy]acetic acid

2-[2-[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]propoxy]-2-oxoethoxy]acetic acid (PubChem CID 59207476) has the molecular formula C30H35N11O6S and a molecular weight of 677.75 g/mol. Its IUPAC name is 2-[2-[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]propoxy]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[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]propoxy]-2-oxoethoxy]acetic acid
PubChem CID59207476
Molecular FormulaC30H35N11O6S
Molecular Weight677.75 g/mol
Exact Mass677.25
IUPAC Name2-[2-[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]propoxy]-2-oxoethoxy]acetic acid
SMILESCOCC(C)Nc1nc(N2CCCC2)nc(NCCCOC(=O)COCC(=O)O)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N
InChIInChI=1S/C30H35N11O6S/c1-19(16-45-2)33-28-25(37-38-26-20(14-31)15-41(39-26)30-34-21-8-3-4-9-22(21)48-30)27(35-29(36-28)40-11-5-6-12-40)32-10-7-13-47-24(44)18-46-17-23(42)43/h3-4,8-9,15,19H,5-7,10-13,16-18H2,1-2H3,(H,42,43)(H2,32,33,35,36)/b38-37+
InChIKeyWEPXMHLUJDSZCQ-HEFFKOSUSA-N
XLogP4.05
TPSA214.36 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.75
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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 2-[2-[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]propoxy]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[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]propoxy]-2-oxoethoxy]acetic acid (CID 59207476) is 2-[2-[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]propoxy]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[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]propoxy]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[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]propoxy]-2-oxoethoxy]acetic acid is COCC(C)Nc1nc(N2CCCC2)nc(NCCCOC(=O)COCC(=O)O)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N.
What is the InChIKey of 2-[2-[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]propoxy]-2-oxoethoxy]acetic acid?
The InChIKey is WEPXMHLUJDSZCQ-HEFFKOSUSA-N. The full InChI is InChI=1S/C30H35N11O6S/c1-19(16-45-2)33-28-25(37-38-26-20(14-31)15-41(39-26)30-34-21-8-3-4-9-22(21)48-30)27(35-29(36-28)40-11-5-6-12-40)32-10-7-13-47-24(44)18-46-17-23(42)43/h3-4,8-9,15,19H,5-7,10-13,16-18H2,1-2H3,(H,42,43)(H2,32,33,35,36)/b38-37+.
What are the key properties of 2-[2-[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]propoxy]-2-oxoethoxy]acetic acid?
2-[2-[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]propoxy]-2-oxoethoxy]acetic acid has a molecular weight of 677.75 g/mol, XLogP of 4.05, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[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]propoxy]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 59207476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).