4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol

C₂₂H₂₄FN₅O₂ — CID 86301639

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86301639) has the molecular formula C₂₂H₂₄FN₅O₂ and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
• PubChem CID: 86301639
• Molecular Formula: C₂₂H₂₄FN₅O₂
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.19
• IUPAC Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
• SMILES: COCCCn1cc(-c2nc(N)ncc2F)c2cc(C#CC(C)(O)C3CC3)ncc21
• InChI: InChI=1S/C22H24FN5O2/c1-22(29,14-4-5-14)7-6-15-10-16-17(20-18(23)11-26-21(24)27-20)13-28(8-3-9-30-2)19(16)12-25-15/h10-14,29H,3-5,8-9H2,1-2H3,(H2,24,26,27)
• InChIKey: PLXODWGVLDXGTD-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 99.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?

The IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 86301639) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol.

What is the SMILES notation for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?

The canonical SMILES for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is COCCCn1cc(-c2nc(N)ncc2F)c2cc(C#CC(C)(O)C3CC3)ncc21.

What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?

The InChIKey is PLXODWGVLDXGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-22(29,14-4-5-14)7-6-15-10-16-17(20-18(23)11-26-21(24)27-20)13-28(8-3-9-30-2)19(16)12-25-15/h10-14,29H,3-5,8-9H2,1-2H3,(H2,24,26,27).

What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 409.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86301639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86301639 — identifiers, structure, computed properties (public domain)

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