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

C24H24FN5O2 — CID 129062428

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

[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone (PubChem CID 129062428) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is [(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
• PubChem CID: 129062428
• Molecular Formula: C24H24FN5O2
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.19
• IUPAC Name: [(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
• SMILES: CC1CC1C(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
• InChI: InChI=1S/C24H24FN5O2/c1-15-11-18(15)24(31)30-9-8-17(13-30)29-23-19-12-16(28-22(19)26-14-27-23)5-4-10-32-21-7-3-2-6-20(21)25/h2-3,6-7,12,14-15,17-18H,8-11,13H2,1H3,(H2,26,27,28,29)/t15?,17-,18?/m1/s1
• InChIKey: KAGIJBAKWQSYQK-IIIMJFFVSA-N
• XLogP: 3.20
• 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	433.49
LogP ≤ 5	3.20
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 [(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone?

The IUPAC name of [(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone (CID 129062428) is [(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone.

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

The canonical SMILES for [(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone is CC1CC1C(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.

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

The InChIKey is KAGIJBAKWQSYQK-IIIMJFFVSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-15-11-18(15)24(31)30-9-8-17(13-30)29-23-19-12-16(28-22(19)26-14-27-23)5-4-10-32-21-7-3-2-6-20(21)25/h2-3,6-7,12,14-15,17-18H,8-11,13H2,1H3,(H2,26,27,28,29)/t15?,17-,18?/m1/s1.

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

[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone has a molecular weight of 433.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone is sourced from PubChem (CID 129062428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).