4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one

C119H136F5N27O8 — CID 158829733

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one (PubChem CID 158829733) has the molecular formula C119H136F5N27O8 and a molecular weight of 2167.57 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one.

Molecular Properties

• Compound Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one
• PubChem CID: 158829733
• Molecular Formula: C119H136F5N27O8
• Molecular Weight: 2167.57 g/mol
• Exact Mass: 2166.10
• IUPAC Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one
• SMILES: CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CN(CC(F)(F)F)C3)c2cn1)C1CC1.CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CN(CC4CCCC4)C3)c2cn1)C1CC1.CCCCC(=O)CCCCn1cc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)ncc21.COCc1cnc(N)nc1-c1cn(C(C)C)c2cnc(C#CC(C)(C)O)cc12.COCc1cnc(N)nc1-c1cn(C(C)C)c2cnc(C#CC(C)(O)C3CC3)cc12
• InChI: InChI=1S/C27H31FN6O.C25H31N5O2.C23H22F4N6O.C23H27N5O2.C21H25N5O2/c1-27(35,18-6-7-18)9-8-19-10-21-22(25-23(28)11-31-26(29)32-25)16-34(24(21)12-30-19)20-14-33(15-20)13-17-4-2-3-5-17;1-4-5-8-19(31)9-6-7-14-30-17-21(22-11-13-27-24(26)29-22)20-15-18(28-16-23(20)30)10-12-25(2,3)32;1-22(34,13-2-3-13)5-4-14-6-16-17(20-18(24)7-30-21(28)31-20)11-33(19(16)8-29-14)15-9-32(10-15)12-23(25,26)27;1-14(2)28-12-19(21-15(13-30-4)10-26-22(24)27-21)18-9-17(25-11-20(18)28)7-8-23(3,29)16-5-6-16;1-13(2)26-11-17(19-14(12-28-5)9-24-20(22)25-19)16-8-15(23-10-18(16)26)6-7-21(3,4)27/h10-12,16-18,20,35H,2-7,13-15H2,1H3,(H2,29,31,32);11,13,15-17,32H,4-9,14H2,1-3H3,(H2,26,27,29);6-8,11,13,15,34H,2-3,9-10,12H2,1H3,(H2,28,30,31);9-12,14,16,29H,5-6,13H2,1-4H3,(H2,24,26,27);8-11,13,27H,12H2,1-5H3,(H2,22,24,25)
• InChIKey: IWWWPGCVFUWLHH-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 491.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2167.57
LogP ≤ 5	17.29
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-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one?

The IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one (CID 158829733) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one.

What is the SMILES notation for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one?

The canonical SMILES for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one is CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CN(CC(F)(F)F)C3)c2cn1)C1CC1.CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CN(CC4CCCC4)C3)c2cn1)C1CC1.CCCCC(=O)CCCCn1cc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)ncc21.COCc1cnc(N)nc1-c1cn(C(C)C)c2cnc(C#CC(C)(C)O)cc12.COCc1cnc(N)nc1-c1cn(C(C)C)c2cnc(C#CC(C)(O)C3CC3)cc12.

What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one?

The InChIKey is IWWWPGCVFUWLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O.C25H31N5O2.C23H22F4N6O.C23H27N5O2.C21H25N5O2/c1-27(35,18-6-7-18)9-8-19-10-21-22(25-23(28)11-31-26(29)32-25)16-34(24(21)12-30-19)20-14-33(15-20)13-17-4-2-3-5-17;1-4-5-8-19(31)9-6-7-14-30-17-21(22-11-13-27-24(26)29-22)20-15-18(28-16-23(20)30)10-12-25(2,3)32;1-22(34,13-2-3-13)5-4-14-6-16-17(20-18(24)7-30-21(28)31-20)11-33(19(16)8-29-14)15-9-32(10-15)12-23(25,26)27;1-14(2)28-12-19(21-15(13-30-4)10-26-22(24)27-21)18-9-17(25-11-20(18)28)7-8-23(3,29)16-5-6-16;1-13(2)26-11-17(19-14(12-28-5)9-24-20(22)25-19)16-8-15(23-10-18(16)26)6-7-21(3,4)27/h10-12,16-18,20,35H,2-7,13-15H2,1H3,(H2,29,31,32);11,13,15-17,32H,4-9,14H2,1-3H3,(H2,26,27,29);6-8,11,13,15,34H,2-3,9-10,12H2,1H3,(H2,28,30,31);9-12,14,16,29H,5-6,13H2,1-4H3,(H2,24,26,27);8-11,13,27H,12H2,1-5H3,(H2,22,24,25).

What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one?

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one has a molecular weight of 2167.57 g/mol, XLogP of 17.29, 27 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-(cyclopentylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-[2-amino-5-(methoxymethyl)pyrimidin-4-yl]-1-propan-2-ylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]nonan-5-one is sourced from PubChem (CID 158829733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).