3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile

C22H20FN9O — CID 123253135

About 3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile

3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile (PubChem CID 123253135) has the molecular formula C22H20FN9O and a molecular weight of 445.46 g/mol. Its IUPAC name is 3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile
• PubChem CID: 123253135
• Molecular Formula: C22H20FN9O
• Molecular Weight: 445.46 g/mol
• Exact Mass: 445.18
• IUPAC Name: 3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile
• SMILES: [H]/N=C/C(/C=N/C(CC#N)C1(F)CCN(c2nc3cccnc3o2)C1)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C22H20FN9O/c23-22(5-9-32(12-22)21-31-16-2-1-7-27-20(16)33-21)17(3-6-24)28-11-14(10-25)18-15-4-8-26-19(15)30-13-29-18/h1-2,4,7-8,10-11,13-14,17,25H,3,5,9,12H2,(H,26,29,30)/b25-10+,28-11+
• InChIKey: SXSMVLMOJYPJNG-KGRCPXDTSA-N
• XLogP: 3.20
• TPSA: 143.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.46
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile?

The IUPAC name of 3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile (CID 123253135) is 3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile.

What is the SMILES notation for 3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile?

The canonical SMILES for 3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile is [H]/N=C/C(/C=N/C(CC#N)C1(F)CCN(c2nc3cccnc3o2)C1)c1ncnc2[nH]ccc12.

What is the InChIKey of 3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile?

The InChIKey is SXSMVLMOJYPJNG-KGRCPXDTSA-N. The full InChI is InChI=1S/C22H20FN9O/c23-22(5-9-32(12-22)21-31-16-2-1-7-27-20(16)33-21)17(3-6-24)28-11-14(10-25)18-15-4-8-26-19(15)30-13-29-18/h1-2,4,7-8,10-11,13-14,17,25H,3,5,9,12H2,(H,26,29,30)/b25-10+,28-11+.

What are the key properties of 3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile?

3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile has a molecular weight of 445.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]propanenitrile is sourced from PubChem (CID 123253135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).