4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol

C46H47F3N11O3+ — CID 123425447

About 4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol

4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol (PubChem CID 123425447) has the molecular formula C46H47F3N11O3+ and a molecular weight of 858.95 g/mol. Its IUPAC name is 4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol
• PubChem CID: 123425447
• Molecular Formula: C46H47F3N11O3+
• Molecular Weight: 858.95 g/mol
• Exact Mass: 858.38
• IUPAC Name: 4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol
• SMILES: CCN1CC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)CC([n+]2cc(F)c(-c3cn(C4COC4)c4cnc(C#CC(O)(CF)C5CC5)cc34)nc2N)C1
• InChI: InChI=1S/C46H46F3N11O3/c1-3-57-18-30(58-20-35(41-37(48)15-54-43(50)55-41)33-12-28(52-16-39(33)58)8-10-45(2,61)26-4-5-26)14-31(19-57)60-22-38(49)42(56-44(60)51)36-21-59(32-23-63-24-32)40-17-53-29(13-34(36)40)9-11-46(62,25-47)27-6-7-27/h12-13,15-17,20-22,26-27,30-32,51,61-62H,3-7,14,18-19,23-25H2,1-2H3,(H2,50,54,55)/p+1
• InChIKey: SVHRGDPRXTVBDS-UHFFFAOYSA-O
• XLogP: 4.69
• TPSA: 183.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.95
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol?

The IUPAC name of 4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol (CID 123425447) is 4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol.

What is the SMILES notation for 4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol?

The canonical SMILES for 4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol is CCN1CC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)CC([n+]2cc(F)c(-c3cn(C4COC4)c4cnc(C#CC(O)(CF)C5CC5)cc34)nc2N)C1.

What is the InChIKey of 4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol?

The InChIKey is SVHRGDPRXTVBDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H46F3N11O3/c1-3-57-18-30(58-20-35(41-37(48)15-54-43(50)55-41)33-12-28(52-16-39(33)58)8-10-45(2,61)26-4-5-26)14-31(19-57)60-22-38(49)42(56-44(60)51)36-21-59(32-23-63-24-32)40-17-53-29(13-34(36)40)9-11-46(62,25-47)27-6-7-27/h12-13,15-17,20-22,26-27,30-32,51,61-62H,3-7,14,18-19,23-25H2,1-2H3,(H2,50,54,55)/p+1.

What are the key properties of 4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol?

4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol has a molecular weight of 858.95 g/mol, XLogP of 4.69, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-amino-1-[5-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-cyclopropyl-3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-1-ethylpiperidin-3-yl]-5-fluoropyrimidin-1-ium-4-yl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol is sourced from PubChem (CID 123425447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).