(2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol

C₂₆H₂₆N₈O₃ — CID 156730065

About (2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol

(2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol (PubChem CID 156730065) has the molecular formula C₂₆H₂₆N₈O₃ and a molecular weight of 498.55 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol
• PubChem CID: 156730065
• Molecular Formula: C₂₆H₂₆N₈O₃
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.21
• IUPAC Name: (2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol
• SMILES: Nc1ncnc2c1c(-n1cccn1)cn2[C@H]1C[C@H](O)[C@@H](COc2ccc3ccc(N4CCC4)nc3c2)O1
• InChI: InChI=1S/C26H26N8O3/c27-25-24-19(34-10-1-7-30-34)13-33(26(24)29-15-28-25)23-12-20(35)21(37-23)14-36-17-5-3-16-4-6-22(31-18(16)11-17)32-8-2-9-32/h1,3-7,10-11,13,15,20-21,23,35H,2,8-9,12,14H2,(H2,27,28,29)/t20-,21+,23+/m0/s1
• InChIKey: IZOAMCQDKNSBQI-QZNHQXDQSA-N
• XLogP: 2.68
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol?

The IUPAC name of (2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol (CID 156730065) is (2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol.

What is the SMILES notation for (2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol?

The canonical SMILES for (2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol is Nc1ncnc2c1c(-n1cccn1)cn2[C@H]1C[C@H](O)[C@@H](COc2ccc3ccc(N4CCC4)nc3c2)O1.

What is the InChIKey of (2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol?

The InChIKey is IZOAMCQDKNSBQI-QZNHQXDQSA-N. The full InChI is InChI=1S/C26H26N8O3/c27-25-24-19(34-10-1-7-30-34)13-33(26(24)29-15-28-25)23-12-20(35)21(37-23)14-36-17-5-3-16-4-6-22(31-18(16)11-17)32-8-2-9-32/h1,3-7,10-11,13,15,20-21,23,35H,2,8-9,12,14H2,(H2,27,28,29)/t20-,21+,23+/m0/s1.

What are the key properties of (2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol?

(2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol has a molecular weight of 498.55 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol is sourced from PubChem (CID 156730065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156730065 — identifiers, structure, computed properties (public domain)

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