N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid

C33H42ClN5O6 — CID 171560560

About N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid

N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid (PubChem CID 171560560) has the molecular formula C33H42ClN5O6 and a molecular weight of 640.18 g/mol. Its IUPAC name is N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid.

Molecular Properties

• Compound Name: N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid
• PubChem CID: 171560560
• Molecular Formula: C33H42ClN5O6
• Molecular Weight: 640.18 g/mol
• Exact Mass: 639.28
• IUPAC Name: N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid
• SMILES: CC(C)CN(CCC(C)c1cc(Cl)c[nH]c1=O)C(=O)COCCCc1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO
• InChI: InChI=1S/C32H40ClN5O4.CH2O2/c1-21(2)19-38(15-12-22(3)25-17-23(33)18-34-32(25)40)28(39)20-41-16-8-11-27-35-29-24-9-4-5-10-26(24)42-30(29)31(36-27)37-13-6-7-14-37;2-1-3/h4-5,9-10,17-18,21-22H,6-8,11-16,19-20H2,1-3H3,(H,34,40);1H,(H,2,3)
• InChIKey: HXHYGQUFWTZLTD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 141.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid?

The IUPAC name of N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid (CID 171560560) is N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid.

What is the SMILES notation for N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid?

The canonical SMILES for N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid is CC(C)CN(CCC(C)c1cc(Cl)c[nH]c1=O)C(=O)COCCCc1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO.

What is the InChIKey of N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid?

The InChIKey is HXHYGQUFWTZLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN5O4.CH2O2/c1-21(2)19-38(15-12-22(3)25-17-23(33)18-34-32(25)40)28(39)20-41-16-8-11-27-35-29-24-9-4-5-10-26(24)42-30(29)31(36-27)37-13-6-7-14-37;2-1-3/h4-5,9-10,17-18,21-22H,6-8,11-16,19-20H2,1-3H3,(H,34,40);1H,(H,2,3).

What are the key properties of N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid?

N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid has a molecular weight of 640.18 g/mol, XLogP of 5.65, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid is sourced from PubChem (CID 171560560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).