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

C23H22FN5O2 — CID 118525208

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

cyclopropyl-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 118525208) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is cyclopropyl-[(3R)-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: cyclopropyl-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
• PubChem CID: 118525208
• Molecular Formula: C23H22FN5O2
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.18
• IUPAC Name: cyclopropyl-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
• SMILES: O=C(C1CC1)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
• InChI: InChI=1S/C23H22FN5O2/c24-19-5-1-2-6-20(19)31-11-3-4-16-12-18-21(27-16)25-14-26-22(18)28-17-9-10-29(13-17)23(30)15-7-8-15/h1-2,5-6,12,14-15,17H,7-11,13H2,(H2,25,26,27,28)/t17-/m1/s1
• InChIKey: SCZUSNDHIGRBLP-QGZVFWFLSA-N
• XLogP: 2.95
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	2.95
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 cyclopropyl-[(3R)-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 cyclopropyl-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (CID 118525208) is cyclopropyl-[(3R)-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 cyclopropyl-[(3R)-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 cyclopropyl-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.

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

The InChIKey is SCZUSNDHIGRBLP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-19-5-1-2-6-20(19)31-11-3-4-16-12-18-21(27-16)25-14-26-22(18)28-17-9-10-29(13-17)23(30)15-7-8-15/h1-2,5-6,12,14-15,17H,7-11,13H2,(H2,25,26,27,28)/t17-/m1/s1.

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

cyclopropyl-[(3R)-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 419.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(3R)-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 118525208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).