2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C32H33FN8O3S2 — CID 171573820

About 2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 171573820) has the molecular formula C32H33FN8O3S2 and a molecular weight of 660.80 g/mol. Its IUPAC name is 2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 171573820
• Molecular Formula: C32H33FN8O3S2
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.21
• IUPAC Name: 2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CNCC#Cc1ccc(OCCCc2sc(Nc3nnc(Nc4nc5ccccc5s4)c(C)c3CCCN)nc2C(=O)O)c(F)c1
• InChI: InChI=1S/C32H33FN8O3S2/c1-19-21(9-5-15-34)29(41-40-28(19)38-31-36-23-10-3-4-11-25(23)45-31)39-32-37-27(30(42)43)26(46-32)12-7-17-44-24-14-13-20(18-22(24)33)8-6-16-35-2/h3-4,10-11,13-14,18,35H,5,7,9,12,15-17,34H2,1-2H3,(H,42,43)(H,36,38,40)(H,37,39,41)
• InChIKey: KVNGBZGAWHFVBR-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 160.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 171573820) is 2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CNCC#Cc1ccc(OCCCc2sc(Nc3nnc(Nc4nc5ccccc5s4)c(C)c3CCCN)nc2C(=O)O)c(F)c1.

What is the InChIKey of 2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is KVNGBZGAWHFVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O3S2/c1-19-21(9-5-15-34)29(41-40-28(19)38-31-36-23-10-3-4-11-25(23)45-31)39-32-37-27(30(42)43)26(46-32)12-7-17-44-24-14-13-20(18-22(24)33)8-6-16-35-2/h3-4,10-11,13-14,18,35H,5,7,9,12,15-17,34H2,1-2H3,(H,42,43)(H,36,38,40)(H,37,39,41).

What are the key properties of 2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 660.80 g/mol, XLogP of 5.65, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 171573820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).