2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C36H39FN8O4S2 — CID 155593314

IUPAC2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCNCCOC1Cc2c(nnc(Nc3nc4ccccc4s3)c2C)N(c2nc(C(=O)O)c(CCCOc3ccc(C#CCN(C)C)cc3F)s2)C1
InChIInChI=1S/C36H39FN8O4S2/c1-22-25-20-24(48-18-15-38-2)21-45(33(25)43-42-32(22)41-35-39-27-10-5-6-11-29(27)50-35)36-40-31(34(46)47)30(51-36)12-8-17-49-28-14-13-23(19-26(28)37)9-7-16-44(3)4/h5-6,10-11,13-14,19,24,38H,8,12,15-18,20-21H2,1-4H3,(H,46,47)(H,39,41,42)
InChIKeyHPNHGAZAIGMPJF-UHFFFAOYSA-N
MW730.89 g/mol
LogP5.66
Rot. Bonds14

About 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593314) has the molecular formula C36H39FN8O4S2 and a molecular weight of 730.89 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID155593314
Molecular FormulaC36H39FN8O4S2
Molecular Weight730.89 g/mol
Exact Mass730.25
IUPAC Name2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCNCCOC1Cc2c(nnc(Nc3nc4ccccc4s3)c2C)N(c2nc(C(=O)O)c(CCCOc3ccc(C#CCN(C)C)cc3F)s2)C1
InChIInChI=1S/C36H39FN8O4S2/c1-22-25-20-24(48-18-15-38-2)21-45(33(25)43-42-32(22)41-35-39-27-10-5-6-11-29(27)50-35)36-40-31(34(46)47)30(51-36)12-8-17-49-28-14-13-23(19-26(28)37)9-7-16-44(3)4/h5-6,10-11,13-14,19,24,38H,8,12,15-18,20-21H2,1-4H3,(H,46,47)(H,39,41,42)
InChIKeyHPNHGAZAIGMPJF-UHFFFAOYSA-N
XLogP5.66
TPSA137.86 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.89
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155593314) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CNCCOC1Cc2c(nnc(Nc3nc4ccccc4s3)c2C)N(c2nc(C(=O)O)c(CCCOc3ccc(C#CCN(C)C)cc3F)s2)C1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HPNHGAZAIGMPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN8O4S2/c1-22-25-20-24(48-18-15-38-2)21-45(33(25)43-42-32(22)41-35-39-27-10-5-6-11-29(27)50-35)36-40-31(34(46)47)30(51-36)12-8-17-49-28-14-13-23(19-26(28)37)9-7-16-44(3)4/h5-6,10-11,13-14,19,24,38H,8,12,15-18,20-21H2,1-4H3,(H,46,47)(H,39,41,42).
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 730.89 g/mol, XLogP of 5.66, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).