1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea

C31H32FN5O3S — CID 123638388

About 1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea

1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea (PubChem CID 123638388) has the molecular formula C31H32FN5O3S and a molecular weight of 573.69 g/mol. Its IUPAC name is 1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
• PubChem CID: 123638388
• Molecular Formula: C31H32FN5O3S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.22
• IUPAC Name: 1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
• SMILES: CC1C(=O)C(N)CCCC1Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C31H32FN5O3S/c1-17-19(3-2-4-23(33)29(17)38)13-18-5-9-24(35-16-18)28-15-25-30(41-28)27(11-12-34-25)40-26-10-8-21(14-22(26)32)37-31(39)36-20-6-7-20/h5,8-12,14-17,19-20,23H,2-4,6-7,13,33H2,1H3,(H2,36,37,39)
• InChIKey: FKACEBHKUSGBES-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea?

The IUPAC name of 1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea (CID 123638388) is 1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-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-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea?

The canonical SMILES for 1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea is CC1C(=O)C(N)CCCC1Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1.

What is the InChIKey of 1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea?

The InChIKey is FKACEBHKUSGBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O3S/c1-17-19(3-2-4-23(33)29(17)38)13-18-5-9-24(35-16-18)28-15-25-30(41-28)27(11-12-34-25)40-26-10-8-21(14-22(26)32)37-31(39)36-20-6-7-20/h5,8-12,14-17,19-20,23H,2-4,6-7,13,33H2,1H3,(H2,36,37,39).

What are the key properties of 1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea?

1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea has a molecular weight of 573.69 g/mol, XLogP of 6.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea is sourced from PubChem (CID 123638388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).