(2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

C35H32N6O6 — CID 176860840

About (2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

(2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 176860840) has the molecular formula C35H32N6O6 and a molecular weight of 632.68 g/mol. Its IUPAC name is (2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
• PubChem CID: 176860840
• Molecular Formula: C35H32N6O6
• Molecular Weight: 632.68 g/mol
• Exact Mass: 632.24
• IUPAC Name: (2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
• SMILES: Cc1nc(N2C[C@@H](Oc3ncc(C#Cc4cccnc4)cc3N3CCOC4(COC4)[C@@H]3C)C[C@H]2C(=O)O)c2oc3ccccc3c2n1
• InChI: InChI=1S/C35H32N6O6/c1-21-35(19-44-20-35)45-13-12-40(21)27-14-24(10-9-23-6-5-11-36-16-23)17-37-33(27)46-25-15-28(34(42)43)41(18-25)32-31-30(38-22(2)39-32)26-7-3-4-8-29(26)47-31/h3-8,11,14,16-17,21,25,28H,12-13,15,18-20H2,1-2H3,(H,42,43)/t21-,25-,28-/m0/s1
• InChIKey: JFBWXUDNLOLLIA-QLADTWODSA-N
• XLogP: 3.98
• TPSA: 136.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 176860840) is (2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is Cc1nc(N2C[C@@H](Oc3ncc(C#Cc4cccnc4)cc3N3CCOC4(COC4)[C@@H]3C)C[C@H]2C(=O)O)c2oc3ccccc3c2n1.

What is the InChIKey of (2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?

The InChIKey is JFBWXUDNLOLLIA-QLADTWODSA-N. The full InChI is InChI=1S/C35H32N6O6/c1-21-35(19-44-20-35)45-13-12-40(21)27-14-24(10-9-23-6-5-11-36-16-23)17-37-33(27)46-25-15-28(34(42)43)41(18-25)32-31-30(38-22(2)39-32)26-7-3-4-8-29(26)47-31/h3-8,11,14,16-17,21,25,28H,12-13,15,18-20H2,1-2H3,(H,42,43)/t21-,25-,28-/m0/s1.

What are the key properties of (2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?

(2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 632.68 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 176860840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).