4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol

C111H120F5N29O6 — CID 158124402

About 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol

4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 158124402) has the molecular formula C111H120F5N29O6 and a molecular weight of 2051.37 g/mol. Its IUPAC name is 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol
• PubChem CID: 158124402
• Molecular Formula: C111H120F5N29O6
• Molecular Weight: 2051.37 g/mol
• Exact Mass: 2049.99
• IUPAC Name: 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol
• SMILES: CC(C)(O)C#Cc1cc2c(cn1)c(C1CCN(CCF)CC1)cn2-c1nc(N)ncc1F.CC(CC#N)c1cn(-c2nc(N)ncc2F)c2cc(C#CC(C)(C)O)ncc12.CC(O)(C#Cc1cc2c(cn1)c(C1(F)CN(C3CC3)C1)cn2-c1ccnc(N)n1)C1CC1.CN1CCC(c2cn(-c3ccnc(N)n3)c3cc(C#CC(C)(O)C4CC4)ncc23)CC1.COCCCc1cn(-c2nc(N)ncc2F)c2cc(C#CC(C)(C)O)ncc12
• InChI: InChI=1S/C24H25FN6O.C24H28N6O.C23H26F2N6O.C20H19FN6O.C20H22FN5O2/c1-23(32,15-2-3-15)8-6-16-10-20-18(11-28-16)19(24(25)13-30(14-24)17-4-5-17)12-31(20)21-7-9-27-22(26)29-21;1-24(31,17-3-4-17)9-5-18-13-21-19(14-27-18)20(16-7-11-29(2)12-8-16)15-30(21)22-6-10-26-23(25)28-22;1-23(2,32)6-3-16-11-20-17(12-27-16)18(15-4-8-30(9-5-15)10-7-24)14-31(20)21-19(25)13-28-22(26)29-21;1-12(5-7-22)15-11-27(18-16(21)10-25-19(23)26-18)17-8-13(24-9-14(15)17)4-6-20(2,3)28;1-20(2,27)7-6-14-9-17-15(10-23-14)13(5-4-8-28-3)12-26(17)18-16(21)11-24-19(22)25-18/h7,9-12,15,17,32H,2-5,13-14H2,1H3,(H2,26,27,29);6,10,13-17,31H,3-4,7-8,11-12H2,1-2H3,(H2,25,26,28);11-15,32H,4-5,7-10H2,1-2H3,(H2,26,28,29);8-12,28H,5H2,1-3H3,(H2,23,25,26);9-12,27H,4-5,8H2,1-3H3,(H2,22,24,25)
• InChIKey: FRZFZAGVJJCHQT-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 491.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2051.37
LogP ≤ 5	13.00
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-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol?

The IUPAC name of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol (CID 158124402) is 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol.

What is the SMILES notation for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol?

The canonical SMILES for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol is CC(C)(O)C#Cc1cc2c(cn1)c(C1CCN(CCF)CC1)cn2-c1nc(N)ncc1F.CC(CC#N)c1cn(-c2nc(N)ncc2F)c2cc(C#CC(C)(C)O)ncc12.CC(O)(C#Cc1cc2c(cn1)c(C1(F)CN(C3CC3)C1)cn2-c1ccnc(N)n1)C1CC1.CN1CCC(c2cn(-c3ccnc(N)n3)c3cc(C#CC(C)(O)C4CC4)ncc23)CC1.COCCCc1cn(-c2nc(N)ncc2F)c2cc(C#CC(C)(C)O)ncc12.

What is the InChIKey of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol?

The InChIKey is FRZFZAGVJJCHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O.C24H28N6O.C23H26F2N6O.C20H19FN6O.C20H22FN5O2/c1-23(32,15-2-3-15)8-6-16-10-20-18(11-28-16)19(24(25)13-30(14-24)17-4-5-17)12-31(20)21-7-9-27-22(26)29-21;1-24(31,17-3-4-17)9-5-18-13-21-19(14-27-18)20(16-7-11-29(2)12-8-16)15-30(21)22-6-10-26-23(25)28-22;1-23(2,32)6-3-16-11-20-17(12-27-16)18(15-4-8-30(9-5-15)10-7-24)14-31(20)21-19(25)13-28-22(26)29-21;1-12(5-7-22)15-11-27(18-16(21)10-25-19(23)26-18)17-8-13(24-9-14(15)17)4-6-20(2,3)28;1-20(2,27)7-6-14-9-17-15(10-23-14)13(5-4-8-28-3)12-26(17)18-16(21)11-24-19(22)25-18/h7,9-12,15,17,32H,2-5,13-14H2,1H3,(H2,26,27,29);6,10,13-17,31H,3-4,7-8,11-12H2,1-2H3,(H2,25,26,28);11-15,32H,4-5,7-10H2,1-2H3,(H2,26,28,29);8-12,28H,5H2,1-3H3,(H2,23,25,26);9-12,27H,4-5,8H2,1-3H3,(H2,22,24,25).

What are the key properties of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol?

4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 2051.37 g/mol, XLogP of 13.00, 19 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]butanenitrile;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-cyclopropyl-3-fluoroazetidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 158124402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).