1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea

C34H35FN6O2S — CID 67442602

About 1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea

1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea (PubChem CID 67442602) has the molecular formula C34H35FN6O2S and a molecular weight of 610.76 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
• PubChem CID: 67442602
• Molecular Formula: C34H35FN6O2S
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.25
• IUPAC Name: 1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
• SMILES: CN(C)CCCc1ccc(NCc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)cc1
• InChI: InChI=1S/C34H35FN6O2S/c1-41(2)17-3-4-22-5-8-24(9-6-22)37-20-23-7-13-28(38-21-23)32-19-29-33(44-32)31(15-16-36-29)43-30-14-12-26(18-27(30)35)40-34(42)39-25-10-11-25/h5-9,12-16,18-19,21,25,37H,3-4,10-11,17,20H2,1-2H3,(H2,39,40,42)
• InChIKey: IDYBOFIQLVDQQJ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea (CID 67442602) is 1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea is CN(C)CCCc1ccc(NCc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)cc1.

What is the InChIKey of 1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea?

The InChIKey is IDYBOFIQLVDQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O2S/c1-41(2)17-3-4-22-5-8-24(9-6-22)37-20-23-7-13-28(38-21-23)32-19-29-33(44-32)31(15-16-36-29)43-30-14-12-26(18-27(30)35)40-34(42)39-25-10-11-25/h5-9,12-16,18-19,21,25,37H,3-4,10-11,17,20H2,1-2H3,(H2,39,40,42).

What are the key properties of 1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea?

1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea has a molecular weight of 610.76 g/mol, XLogP of 7.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea is sourced from PubChem (CID 67442602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).