4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

C109H129FN26O9 — CID 157442513

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 157442513) has the molecular formula C109H129FN26O9 and a molecular weight of 1966.40 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 157442513
• Molecular Formula: C109H129FN26O9
• Molecular Weight: 1966.40 g/mol
• Exact Mass: 1965.04
• IUPAC Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
• SMILES: CCN1CCC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(C)O)ncc32)CC1.COCCCn1cc(-c2cc(C)nc(N)n2)c2cc(C#CC(C)(C)O)ncc21.COCCCn1cc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)nc(C)c21.COCCCn1cc(-c2nc(N)ncc2C)c2cc(C#CC(C)(C)O)ncc21.Cc1cnc(N)nc1-c1cn(CC2CCOCC2)c2cnc(C#CC(C)(C)O)cc12
• InChI: InChI=1S/C23H27FN6O.C23H27N5O2.3C21H25N5O2/c1-4-29-9-6-16(7-10-29)30-14-18(21-19(24)12-27-22(25)28-21)17-11-15(26-13-20(17)30)5-8-23(2,3)31;1-15-11-26-22(24)27-21(15)19-14-28(13-16-5-8-30-9-6-16)20-12-25-17(10-18(19)20)4-7-23(2,3)29;1-14-19-16(12-15(24-14)6-8-21(2,3)27)17(13-26(19)10-5-11-28-4)18-7-9-23-20(22)25-18;1-14-11-24-20(22)25-19(14)17-13-26(8-5-9-28-4)18-12-23-15(10-16(17)18)6-7-21(2,3)27;1-14-10-18(25-20(22)24-14)17-13-26(8-5-9-28-4)19-12-23-15(11-16(17)19)6-7-21(2,3)27/h11-14,16,31H,4,6-7,9-10H2,1-3H3,(H2,25,27,28);10-12,14,16,29H,5-6,8-9,13H2,1-3H3,(H2,24,26,27);7,9,12-13,27H,5,10-11H2,1-4H3,(H2,22,23,25);2*10-13,27H,5,8-9H2,1-4H3,(H2,22,24,25)
• InChIKey: BRVKAPXAUSBOHB-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 489.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1966.40
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

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-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (CID 157442513) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is CCN1CCC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(C)O)ncc32)CC1.COCCCn1cc(-c2cc(C)nc(N)n2)c2cc(C#CC(C)(C)O)ncc21.COCCCn1cc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)nc(C)c21.COCCCn1cc(-c2nc(N)ncc2C)c2cc(C#CC(C)(C)O)ncc21.Cc1cnc(N)nc1-c1cn(CC2CCOCC2)c2cnc(C#CC(C)(C)O)cc12.

What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?

The InChIKey is BRVKAPXAUSBOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O.C23H27N5O2.3C21H25N5O2/c1-4-29-9-6-16(7-10-29)30-14-18(21-19(24)12-27-22(25)28-21)17-11-15(26-13-20(17)30)5-8-23(2,3)31;1-15-11-26-22(24)27-21(15)19-14-28(13-16-5-8-30-9-6-16)20-12-25-17(10-18(19)20)4-7-23(2,3)29;1-14-19-16(12-15(24-14)6-8-21(2,3)27)17(13-26(19)10-5-11-28-4)18-7-9-23-20(22)25-18;1-14-11-24-20(22)25-19(14)17-13-26(8-5-9-28-4)18-12-23-15(10-16(17)18)6-7-21(2,3)27;1-14-10-18(25-20(22)24-14)17-13-26(8-5-9-28-4)19-12-23-15(11-16(17)19)6-7-21(2,3)27/h11-14,16,31H,4,6-7,9-10H2,1-3H3,(H2,25,27,28);10-12,14,16,29H,5-6,8-9,13H2,1-3H3,(H2,24,26,27);7,9,12-13,27H,5,10-11H2,1-4H3,(H2,22,23,25);2*10-13,27H,5,8-9H2,1-4H3,(H2,22,24,25).

What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 1966.40 g/mol, XLogP of 13.56, 21 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-6-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(3-methoxypropyl)-7-methylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 157442513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).