[2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate

C21H22FN8O5P — CID 66821347

About [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate

[2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate (PubChem CID 66821347) has the molecular formula C21H22FN8O5P and a molecular weight of 516.43 g/mol. Its IUPAC name is [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate
• PubChem CID: 66821347
• Molecular Formula: C21H22FN8O5P
• Molecular Weight: 516.43 g/mol
• Exact Mass: 516.14
• IUPAC Name: [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate
• SMILES: O=P(O)(O)ON1c2cccnc2OC1N1CC[C@H](C(CF)n2cc(-c3ncnc4[nH]ccc34)cn2)C1
• InChI: InChI=1S/C21H22FN8O5P/c22-8-17(29-11-14(9-27-29)18-15-3-6-23-19(15)26-12-25-18)13-4-7-28(10-13)21-30(35-36(31,32)33)16-2-1-5-24-20(16)34-21/h1-3,5-6,9,11-13,17,21H,4,7-8,10H2,(H,23,25,26)(H2,31,32,33)/t13-,17?,21?/m0/s1
• InChIKey: IIUSPFPSYUWMRB-QQSSALGJSA-N
• XLogP: 2.26
• TPSA: 154.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate?

The IUPAC name of [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate (CID 66821347) is [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate.

What is the SMILES notation for [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate?

The canonical SMILES for [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate is O=P(O)(O)ON1c2cccnc2OC1N1CC[C@H](C(CF)n2cc(-c3ncnc4[nH]ccc34)cn2)C1.

What is the InChIKey of [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate?

The InChIKey is IIUSPFPSYUWMRB-QQSSALGJSA-N. The full InChI is InChI=1S/C21H22FN8O5P/c22-8-17(29-11-14(9-27-29)18-15-3-6-23-19(15)26-12-25-18)13-4-7-28(10-13)21-30(35-36(31,32)33)16-2-1-5-24-20(16)34-21/h1-3,5-6,9,11-13,17,21H,4,7-8,10H2,(H,23,25,26)(H2,31,32,33)/t13-,17?,21?/m0/s1.

What are the key properties of [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate?

[2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate has a molecular weight of 516.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate is sourced from PubChem (CID 66821347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).