1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea

C34H42FN5O2S — CID 123291174

About 1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea

1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea (PubChem CID 123291174) has the molecular formula C34H42FN5O2S and a molecular weight of 603.81 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
• PubChem CID: 123291174
• Molecular Formula: C34H42FN5O2S
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.30
• IUPAC Name: 1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
• SMILES: CCCN(C)CCCC(C)C(C)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C34H42FN5O2S/c1-5-16-40(4)17-6-7-22(2)23(3)18-24-8-12-28(37-21-24)32-20-29-33(43-32)31(14-15-36-29)42-30-13-11-26(19-27(30)35)39-34(41)38-25-9-10-25/h8,11-15,19-23,25H,5-7,9-10,16-18H2,1-4H3,(H2,38,39,41)
• InChIKey: KBDJDDXGYJWQJY-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea (CID 123291174) is 1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-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-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea is CCCN(C)CCCC(C)C(C)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1.

What is the InChIKey of 1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea?

The InChIKey is KBDJDDXGYJWQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O2S/c1-5-16-40(4)17-6-7-22(2)23(3)18-24-8-12-28(37-21-24)32-20-29-33(43-32)31(14-15-36-29)42-30-13-11-26(19-27(30)35)39-34(41)38-25-9-10-25/h8,11-15,19-23,25H,5-7,9-10,16-18H2,1-4H3,(H2,38,39,41).

What are the key properties of 1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea?

1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea has a molecular weight of 603.81 g/mol, XLogP of 8.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea is sourced from PubChem (CID 123291174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).