1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea

C45H57FN6O2S — CID 123800261

About 1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea

1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea (PubChem CID 123800261) has the molecular formula C45H57FN6O2S and a molecular weight of 765.06 g/mol. Its IUPAC name is 1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
• PubChem CID: 123800261
• Molecular Formula: C45H57FN6O2S
• Molecular Weight: 765.06 g/mol
• Exact Mass: 764.42
• IUPAC Name: 1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
• SMILES: CCCCN(CCCC1=CC(CC)C(C)CC=C2CN12)CCC(C)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C45H57FN6O2S/c1-5-7-21-51(22-8-9-36-25-33(6-2)31(4)10-15-37-29-52(36)37)23-19-30(3)24-32-11-16-39(48-28-32)43-27-40-44(55-43)42(18-20-47-40)54-41-17-14-35(26-38(41)46)50-45(53)49-34-12-13-34/h11,14-18,20,25-28,30-31,33-34H,5-10,12-13,19,21-24,29H2,1-4H3,(H2,49,50,53)
• InChIKey: HNJDEPMHENVKNJ-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 82.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.06
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea?

The IUPAC name of 1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea (CID 123800261) is 1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea.

What is the SMILES notation for 1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea?

The canonical SMILES for 1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea is CCCCN(CCCC1=CC(CC)C(C)CC=C2CN12)CCC(C)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1.

What is the InChIKey of 1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea?

The InChIKey is HNJDEPMHENVKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57FN6O2S/c1-5-7-21-51(22-8-9-36-25-33(6-2)31(4)10-15-37-29-52(36)37)23-19-30(3)24-32-11-16-39(48-28-32)43-27-40-44(55-43)42(18-20-47-40)54-41-17-14-35(26-38(41)46)50-45(53)49-34-12-13-34/h11,14-18,20,25-28,30-31,33-34H,5-10,12-13,19,21-24,29H2,1-4H3,(H2,49,50,53).

What are the key properties of 1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea?

1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea has a molecular weight of 765.06 g/mol, XLogP of 11.17, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[5-[4-[butyl-[3-(4-ethyl-5-methyl-1-azabicyclo[6.1.0]nona-2,7-dien-2-yl)propyl]amino]-2-methylbutyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea is sourced from PubChem (CID 123800261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).