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

C28H29FN6O2S — CID 67443027

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

1-[4-[2-[5-[(4-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea (PubChem CID 67443027) has the molecular formula C28H29FN6O2S and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-[4-[2-[5-[(4-aminopiperidin-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-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
• PubChem CID: 67443027
• Molecular Formula: C28H29FN6O2S
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.21
• IUPAC Name: 1-[4-[2-[5-[(4-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
• SMILES: NC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C28H29FN6O2S/c29-21-13-20(34-28(36)33-19-2-3-19)4-6-24(21)37-25-7-10-31-23-14-26(38-27(23)25)22-5-1-17(15-32-22)16-35-11-8-18(30)9-12-35/h1,4-7,10,13-15,18-19H,2-3,8-9,11-12,16,30H2,(H2,33,34,36)
• InChIKey: AROLCYABIRQNAV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-[(4-aminopiperidin-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-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea (CID 67443027) is 1-[4-[2-[5-[(4-aminopiperidin-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-aminopiperidin-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-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea is NC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1.

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

The InChIKey is AROLCYABIRQNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2S/c29-21-13-20(34-28(36)33-19-2-3-19)4-6-24(21)37-25-7-10-31-23-14-26(38-27(23)25)22-5-1-17(15-32-22)16-35-11-8-18(30)9-12-35/h1,4-7,10,13-15,18-19H,2-3,8-9,11-12,16,30H2,(H2,33,34,36).

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

1-[4-[2-[5-[(4-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea has a molecular weight of 532.65 g/mol, XLogP of 5.50, 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-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea is sourced from PubChem (CID 67443027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).