1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one

C30H32F2N4O2S — CID 123594521

About 1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one

1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one (PubChem CID 123594521) has the molecular formula C30H32F2N4O2S and a molecular weight of 550.68 g/mol. Its IUPAC name is 1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one
• PubChem CID: 123594521
• Molecular Formula: C30H32F2N4O2S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.22
• IUPAC Name: 1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one
• SMILES: NCCCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)c(F)c4F)c3s2)nc1
• InChI: InChI=1S/C30H32F2N4O2S/c31-28-21(15-22(37)14-19-4-5-19)7-9-25(29(28)32)38-26-10-13-35-24-16-27(39-30(24)26)23-8-6-20(18-36-23)17-34-12-3-1-2-11-33/h6-10,13,16,18-19,34H,1-5,11-12,14-15,17,33H2
• InChIKey: XOEDIOIRFWPMLS-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one?

The IUPAC name of 1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one (CID 123594521) is 1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one.

What is the SMILES notation for 1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one?

The canonical SMILES for 1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one is NCCCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)c(F)c4F)c3s2)nc1.

What is the InChIKey of 1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one?

The InChIKey is XOEDIOIRFWPMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O2S/c31-28-21(15-22(37)14-19-4-5-19)7-9-25(29(28)32)38-26-10-13-35-24-16-27(39-30(24)26)23-8-6-20(18-36-23)17-34-12-3-1-2-11-33/h6-10,13,16,18-19,34H,1-5,11-12,14-15,17,33H2.

What are the key properties of 1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one?

1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one has a molecular weight of 550.68 g/mol, XLogP of 6.56, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one is sourced from PubChem (CID 123594521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).