3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine

C36H45N5O6 — CID 171560506

About 3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine

3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine (PubChem CID 171560506) has the molecular formula C36H45N5O6 and a molecular weight of 643.79 g/mol. Its IUPAC name is 3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine.

Molecular Properties

• Compound Name: 3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine
• PubChem CID: 171560506
• Molecular Formula: C36H45N5O6
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.34
• IUPAC Name: 3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine
• SMILES: C#Cc1c[nH]c(=O)c(C2(C)CCN(C(=O)CCCOCCc3nc(C)c4oc5ccccc5c4n3)CC2C)c1.C1CCNC1.O=CO
• InChI: InChI=1S/C31H34N4O4.C4H9N.CH2O2/c1-5-22-17-24(30(37)32-18-22)31(4)13-14-35(19-20(31)2)27(36)11-8-15-38-16-12-26-33-21(3)29-28(34-26)23-9-6-7-10-25(23)39-29;1-2-4-5-3-1;2-1-3/h1,6-7,9-10,17-18,20H,8,11-16,19H2,2-4H3,(H,32,37);5H,1-4H2;1H,(H,2,3)
• InChIKey: ZHIZPZLULYVOLU-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 150.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine?

The IUPAC name of 3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine (CID 171560506) is 3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine.

What is the SMILES notation for 3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine?

The canonical SMILES for 3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine is C#Cc1c[nH]c(=O)c(C2(C)CCN(C(=O)CCCOCCc3nc(C)c4oc5ccccc5c4n3)CC2C)c1.C1CCNC1.O=CO.

What is the InChIKey of 3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine?

The InChIKey is ZHIZPZLULYVOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4.C4H9N.CH2O2/c1-5-22-17-24(30(37)32-18-22)31(4)13-14-35(19-20(31)2)27(36)11-8-15-38-16-12-26-33-21(3)29-28(34-26)23-9-6-7-10-25(23)39-29;1-2-4-5-3-1;2-1-3/h1,6-7,9-10,17-18,20H,8,11-16,19H2,2-4H3,(H,32,37);5H,1-4H2;1H,(H,2,3).

What are the key properties of 3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine?

3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine has a molecular weight of 643.79 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine is sourced from PubChem (CID 171560506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).