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

C27H30FN7O2S — CID 67444235

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

1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 67444235) has the molecular formula C27H30FN7O2S and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• PubChem CID: 67444235
• Molecular Formula: C27H30FN7O2S
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.22
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• SMILES: CN1CCN(CCn2cnc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)c2)CC1
• InChI: InChI=1S/C27H30FN7O2S/c1-33-8-10-34(11-9-33)12-13-35-16-22(30-17-35)25-15-21-26(38-25)24(6-7-29-21)37-23-5-4-19(14-20(23)28)32-27(36)31-18-2-3-18/h4-7,14-18H,2-3,8-13H2,1H3,(H2,31,32,36)
• InChIKey: IOCXCQSQOPFSGO-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.62
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-[1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 67444235) is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]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-[1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is CN1CCN(CCn2cnc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)c2)CC1.

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

The InChIKey is IOCXCQSQOPFSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2S/c1-33-8-10-34(11-9-33)12-13-35-16-22(30-17-35)25-15-21-26(38-25)24(6-7-29-21)37-23-5-4-19(14-20(23)28)32-27(36)31-18-2-3-18/h4-7,14-18H,2-3,8-13H2,1H3,(H2,31,32,36).

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

1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 535.65 g/mol, XLogP of 4.62, 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-[1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 67444235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).