4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol

C68H72F3N15O6 — CID 158543667

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol (PubChem CID 158543667) has the molecular formula C68H72F3N15O6 and a molecular weight of 1252.42 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol
• PubChem CID: 158543667
• Molecular Formula: C68H72F3N15O6
• Molecular Weight: 1252.42 g/mol
• Exact Mass: 1251.57
• IUPAC Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol
• SMILES: CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3COC3)c2c(C2CC2)n1)C1CC1.COCCCn1cc(-c2nc(N)ncc2F)c2cc(C#CC(C)(O)C3CC3)ncc21.COCCCn1cc(-c2nc(N)ncc2F)c2cc(C#CC3(O)CCCC3)ncc21
• InChI: InChI=1S/C24H24FN5O2.2C22H24FN5O2/c1-24(31,14-4-5-14)7-6-15-8-17-18(21-19(25)9-27-23(26)29-21)10-30(16-11-32-12-16)22(17)20(28-15)13-2-3-13;1-22(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;1-30-10-4-9-28-14-17(20-18(23)12-26-21(24)27-20)16-11-15(25-13-19(16)28)5-8-22(29)6-2-3-7-22/h8-10,13-14,16,31H,2-5,11-12H2,1H3,(H2,26,27,29);10-14,29H,3-5,8-9H2,1-2H3,(H2,24,26,27);11-14,29H,2-4,6-7,9-10H2,1H3,(H2,24,26,27)
• InChIKey: HOVMJVZGHMXJDY-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 297.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1252.42
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol?

The IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol (CID 158543667) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol.

What is the SMILES notation for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol?

The canonical SMILES for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol is CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3COC3)c2c(C2CC2)n1)C1CC1.COCCCn1cc(-c2nc(N)ncc2F)c2cc(C#CC(C)(O)C3CC3)ncc21.COCCCn1cc(-c2nc(N)ncc2F)c2cc(C#CC3(O)CCCC3)ncc21.

What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol?

The InChIKey is HOVMJVZGHMXJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2.2C22H24FN5O2/c1-24(31,14-4-5-14)7-6-15-8-17-18(21-19(25)9-27-23(26)29-21)10-30(16-11-32-12-16)22(17)20(28-15)13-2-3-13;1-22(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;1-30-10-4-9-28-14-17(20-18(23)12-26-21(24)27-20)16-11-15(25-13-19(16)28)5-8-22(29)6-2-3-7-22/h8-10,13-14,16,31H,2-5,11-12H2,1H3,(H2,26,27,29);10-14,29H,3-5,8-9H2,1-2H3,(H2,24,26,27);11-14,29H,2-4,6-7,9-10H2,1H3,(H2,24,26,27).

What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol?

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol has a molecular weight of 1252.42 g/mol, XLogP of 8.85, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)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;1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 158543667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).