acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one

C34H42BrN5O6 — CID 171560749

About acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one

acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one (PubChem CID 171560749) has the molecular formula C34H42BrN5O6 and a molecular weight of 696.64 g/mol. Its IUPAC name is acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one
• PubChem CID: 171560749
• Molecular Formula: C34H42BrN5O6
• Molecular Weight: 696.64 g/mol
• Exact Mass: 695.23
• IUPAC Name: acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one
• SMILES: CC(=O)O.CC1CN(C(=O)CCOCCCc2nc(N3CCCC3)c3oc4ccccc4c3n2)CCC1(C)c1cc(Br)c[nH]c1=O
• InChI: InChI=1S/C32H38BrN5O4.C2H4O2/c1-21-20-38(15-12-32(21,2)24-18-22(33)19-34-31(24)40)27(39)11-17-41-16-7-10-26-35-28-23-8-3-4-9-25(23)42-29(28)30(36-26)37-13-5-6-14-37;1-2(3)4/h3-4,8-9,18-19,21H,5-7,10-17,20H2,1-2H3,(H,34,40);1H3,(H,3,4)
• InChIKey: NWIHRKJXFVLBBK-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 141.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one?

The IUPAC name of acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one (CID 171560749) is acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one.

What is the SMILES notation for acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one?

The canonical SMILES for acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one is CC(=O)O.CC1CN(C(=O)CCOCCCc2nc(N3CCCC3)c3oc4ccccc4c3n2)CCC1(C)c1cc(Br)c[nH]c1=O.

What is the InChIKey of acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one?

The InChIKey is NWIHRKJXFVLBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN5O4.C2H4O2/c1-21-20-38(15-12-32(21,2)24-18-22(33)19-34-31(24)40)27(39)11-17-41-16-7-10-26-35-28-23-8-3-4-9-25(23)42-29(28)30(36-26)37-13-5-6-14-37;1-2(3)4/h3-4,8-9,18-19,21H,5-7,10-17,20H2,1-2H3,(H,34,40);1H3,(H,3,4).

What are the key properties of acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one?

acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one has a molecular weight of 696.64 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 171560749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).