8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine

C40H53N7O6 — CID 177223727

About 8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine

8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 177223727) has the molecular formula C40H53N7O6 and a molecular weight of 727.91 g/mol. Its IUPAC name is 8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 177223727
• Molecular Formula: C40H53N7O6
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.41
• IUPAC Name: 8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: CC.CC.COc1ncc(C#Cc2cn(C)nc2C)cc1N1CCOC2(COC2)C1C.Cc1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO
• InChI: InChI=1S/C20H24N4O3.C15H15N3O.2C2H6.CH2O2/c1-14-17(11-23(3)22-14)6-5-16-9-18(19(25-4)21-10-16)24-7-8-27-20(15(24)2)12-26-13-20;1-10-16-13-11-6-2-3-7-12(11)19-14(13)15(17-10)18-8-4-5-9-18;2*1-2;2-1-3/h9-11,15H,7-8,12-13H2,1-4H3;2-3,6-7H,4-5,8-9H2,1H3;2*1-2H3;1H,(H,2,3)
• InChIKey: FALOHCHKZJGNPO-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 141.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine (CID 177223727) is 8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine is CC.CC.COc1ncc(C#Cc2cn(C)nc2C)cc1N1CCOC2(COC2)C1C.Cc1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO.

What is the InChIKey of 8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is FALOHCHKZJGNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.C15H15N3O.2C2H6.CH2O2/c1-14-17(11-23(3)22-14)6-5-16-9-18(19(25-4)21-10-16)24-7-8-27-20(15(24)2)12-26-13-20;1-10-16-13-11-6-2-3-7-12(11)19-14(13)15(17-10)18-8-4-5-9-18;2*1-2;2-1-3/h9-11,15H,7-8,12-13H2,1-4H3;2-3,6-7H,4-5,8-9H2,1H3;2*1-2H3;1H,(H,2,3).

What are the key properties of 8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?

8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 727.91 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-methoxy-3-pyridinyl]-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonane;ethane;formic acid;2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 177223727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).