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

C32H36FN7O3S — CID 77430024

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

1-[4-[2-[5-[[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea (PubChem CID 77430024) has the molecular formula C32H36FN7O3S and a molecular weight of 617.75 g/mol. Its IUPAC name is 1-[4-[2-[5-[[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[5-[[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
• PubChem CID: 77430024
• Molecular Formula: C32H36FN7O3S
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.26
• IUPAC Name: 1-[4-[2-[5-[[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
• SMILES: CC(C)C(N)C(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C32H36FN7O3S/c1-19(2)29(34)31(41)40-13-11-39(12-14-40)18-20-3-7-24(36-17-20)28-16-25-30(44-28)27(9-10-35-25)43-26-8-6-22(15-23(26)33)38-32(42)37-21-4-5-21/h3,6-10,15-17,19,21,29H,4-5,11-14,18,34H2,1-2H3,(H2,37,38,42)
• InChIKey: BECBWWUPUUJXLU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[5-[[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea (CID 77430024) is 1-[4-[2-[5-[[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]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-(2-amino-3-methylbutanoyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea?

The canonical SMILES for 1-[4-[2-[5-[[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea is CC(C)C(N)C(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1.

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

The InChIKey is BECBWWUPUUJXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O3S/c1-19(2)29(34)31(41)40-13-11-39(12-14-40)18-20-3-7-24(36-17-20)28-16-25-30(44-28)27(9-10-35-25)43-26-8-6-22(15-23(26)33)38-32(42)37-21-4-5-21/h3,6-10,15-17,19,21,29H,4-5,11-14,18,34H2,1-2H3,(H2,37,38,42).

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

1-[4-[2-[5-[[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea has a molecular weight of 617.75 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[5-[[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea is sourced from PubChem (CID 77430024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).