[(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol

C36H39N7O6 — CID 177223720

About [(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol

[(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol (PubChem CID 177223720) has the molecular formula C36H39N7O6 and a molecular weight of 665.75 g/mol. Its IUPAC name is [(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol.

Molecular Properties

• Compound Name: [(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol
• PubChem CID: 177223720
• Molecular Formula: C36H39N7O6
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.30
• IUPAC Name: [(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol
• SMILES: CCc1nc(N2C[C@@H](Oc3ncc(C#Cc4cc(C)n(C)n4)cc3N3CCOC4(COC4)[C@@H]3C)C[C@H]2C(O)O)c2oc3ccccc3c2n1
• InChI: InChI=1S/C36H39N7O6/c1-5-30-38-31-26-8-6-7-9-29(26)49-32(31)33(39-30)43-18-25(16-28(43)35(44)45)48-34-27(42-12-13-47-36(22(42)3)19-46-20-36)15-23(17-37-34)10-11-24-14-21(2)41(4)40-24/h6-9,14-15,17,22,25,28,35,44-45H,5,12-13,16,18-20H2,1-4H3/t22-,25-,28-/m0/s1
• InChIKey: AVOLWAPCGKKFRV-ULNCZQIZSA-N
• XLogP: 3.11
• TPSA: 144.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol?

The IUPAC name of [(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol (CID 177223720) is [(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol.

What is the SMILES notation for [(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol?

The canonical SMILES for [(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol is CCc1nc(N2C[C@@H](Oc3ncc(C#Cc4cc(C)n(C)n4)cc3N3CCOC4(COC4)[C@@H]3C)C[C@H]2C(O)O)c2oc3ccccc3c2n1.

What is the InChIKey of [(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol?

The InChIKey is AVOLWAPCGKKFRV-ULNCZQIZSA-N. The full InChI is InChI=1S/C36H39N7O6/c1-5-30-38-31-26-8-6-7-9-29(26)49-32(31)33(39-30)43-18-25(16-28(43)35(44)45)48-34-27(42-12-13-47-36(22(42)3)19-46-20-36)15-23(17-37-34)10-11-24-14-21(2)41(4)40-24/h6-9,14-15,17,22,25,28,35,44-45H,5,12-13,16,18-20H2,1-4H3/t22-,25-,28-/m0/s1.

What are the key properties of [(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol?

[(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol has a molecular weight of 665.75 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-4-[[5-[2-(1,5-dimethylpyrazol-3-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanediol is sourced from PubChem (CID 177223720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).