1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

C28H34FN7O2S — CID 123550647

About 1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 123550647) has the molecular formula C28H34FN7O2S and a molecular weight of 551.69 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• PubChem CID: 123550647
• Molecular Formula: C28H34FN7O2S
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.25
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• SMILES: CN1CCN(CCN2C=C(c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)N(C)C2)CC1
• InChI: InChI=1S/C28H34FN7O2S/c1-33-9-11-35(12-10-33)13-14-36-17-23(34(2)18-36)26-16-22-27(39-26)25(7-8-30-22)38-24-6-5-20(15-21(24)29)32-28(37)31-19-3-4-19/h5-8,15-17,19H,3-4,9-14,18H2,1-2H3,(H2,31,32,37)
• InChIKey: LLAKYYJQZVAQCW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 123550647) is 1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is CN1CCN(CCN2C=C(c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)N(C)C2)CC1.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The InChIKey is LLAKYYJQZVAQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O2S/c1-33-9-11-35(12-10-33)13-14-36-17-23(34(2)18-36)26-16-22-27(39-26)25(7-8-30-22)38-24-6-5-20(15-21(24)29)32-28(37)31-19-3-4-19/h5-8,15-17,19H,3-4,9-14,18H2,1-2H3,(H2,31,32,37).

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 551.69 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 123550647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).