[(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

C23H21F2N5O2 — CID 129050284

About [(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

[(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 129050284) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is [(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
• PubChem CID: 129050284
• Molecular Formula: C23H21F2N5O2
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.17
• IUPAC Name: [(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
• SMILES: O=C([C@H]1C[C@H]1F)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
• InChI: InChI=1S/C23H21F2N5O2/c24-18-5-1-2-6-20(18)32-9-3-4-14-10-17-21(28-14)26-13-27-22(17)29-15-7-8-30(12-15)23(31)16-11-19(16)25/h1-2,5-6,10,13,15-16,19H,7-9,11-12H2,(H2,26,27,28,29)/t15?,16-,19+/m0/s1
• InChIKey: MYQJGGQHOMCVJZ-UDGGGLCFSA-N
• XLogP: 2.90
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?

The IUPAC name of [(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (CID 129050284) is [(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?

The canonical SMILES for [(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is O=C([C@H]1C[C@H]1F)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.

What is the InChIKey of [(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?

The InChIKey is MYQJGGQHOMCVJZ-UDGGGLCFSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c24-18-5-1-2-6-20(18)32-9-3-4-14-10-17-21(28-14)26-13-27-22(17)29-15-7-8-30(12-15)23(31)16-11-19(16)25/h1-2,5-6,10,13,15-16,19H,7-9,11-12H2,(H2,26,27,28,29)/t15?,16-,19+/m0/s1.

What are the key properties of [(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?

[(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 437.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-fluorocyclopropyl]-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129050284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).