6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C₁₁₃H₁₀₄Cl₂F₄N₃₂O₅ — CID 158054900

About 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 158054900) has the molecular formula C₁₁₃H₁₀₄Cl₂F₄N₃₂O₅ and a molecular weight of 2137.19 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 158054900
• Molecular Formula: C₁₁₃H₁₀₄Cl₂F₄N₃₂O₅
• Molecular Weight: 2137.19 g/mol
• Exact Mass: 2134.82
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(Cl)cc3)c2c1=O.Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(F)c(F)c3)c2c1=O.Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3cccc(F)c3)c2c1=O.N#Cc1c(N2CCC[C@H](N)C2)n(-c2ccc(Cl)cc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(-c2cccc(F)c2)c2c(=O)n(Cc3nccc4ccccc34)cnc12
• InChI: InChI=1S/C28H24ClN7O.C28H24FN7O.C19H19ClN6O.C19H18F2N6O.C19H19FN6O/c29-19-7-9-21(10-8-19)36-26-25(23(14-30)27(36)34-13-3-5-20(31)15-34)33-17-35(28(26)37)16-24-22-6-2-1-4-18(22)11-12-32-24;29-19-6-3-8-21(13-19)36-26-25(23(14-30)27(36)34-12-4-7-20(31)15-34)33-17-35(28(26)37)16-24-22-9-2-1-5-18(22)10-11-32-24;1-24-11-23-16-15(9-21)18(25-8-2-3-13(22)10-25)26(17(16)19(24)27)14-6-4-12(20)5-7-14;1-25-10-24-16-13(8-22)18(26-6-2-3-11(23)9-26)27(17(16)19(25)28)12-4-5-14(20)15(21)7-12;1-24-11-23-16-15(9-21)18(25-7-3-5-13(22)10-25)26(17(16)19(24)27)14-6-2-4-12(20)8-14/h1-2,4,6-12,17,20H,3,5,13,15-16,31H2;1-3,5-6,8-11,13,17,20H,4,7,12,15-16,31H2;4-7,11,13H,2-3,8,10,22H2,1H3;4-5,7,10-11H,2-3,6,9,23H2,1H3;2,4,6,8,11,13H,3,5,7,10,22H2,1H3/t2*20-;13-;11-;13-/m00000/s1
• InChIKey: FJXRGQLQHHLCQY-NACNMIPLSA-N
• XLogP: 13.60
• TPSA: 490.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 14
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2137.19
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 158054900) is 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(Cl)cc3)c2c1=O.Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(F)c(F)c3)c2c1=O.Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3cccc(F)c3)c2c1=O.N#Cc1c(N2CCC[C@H](N)C2)n(-c2ccc(Cl)cc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(-c2cccc(F)c2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is FJXRGQLQHHLCQY-NACNMIPLSA-N. The full InChI is InChI=1S/C28H24ClN7O.C28H24FN7O.C19H19ClN6O.C19H18F2N6O.C19H19FN6O/c29-19-7-9-21(10-8-19)36-26-25(23(14-30)27(36)34-13-3-5-20(31)15-34)33-17-35(28(26)37)16-24-22-6-2-1-4-18(22)11-12-32-24;29-19-6-3-8-21(13-19)36-26-25(23(14-30)27(36)34-12-4-7-20(31)15-34)33-17-35(28(26)37)16-24-22-9-2-1-5-18(22)10-11-32-24;1-24-11-23-16-15(9-21)18(25-8-2-3-13(22)10-25)26(17(16)19(24)27)14-6-4-12(20)5-7-14;1-25-10-24-16-13(8-22)18(26-6-2-3-11(23)9-26)27(17(16)19(25)28)12-4-5-14(20)15(21)7-12;1-24-11-23-16-15(9-21)18(25-7-3-5-13(22)10-25)26(17(16)19(24)27)14-6-2-4-12(20)8-14/h1-2,4,6-12,17,20H,3,5,13,15-16,31H2;1-3,5-6,8-11,13,17,20H,4,7,12,15-16,31H2;4-7,11,13H,2-3,8,10,22H2,1H3;4-5,7,10-11H,2-3,6,9,23H2,1H3;2,4,6,8,11,13H,3,5,7,10,22H2,1H3/t2*20-;13-;11-;13-/m00000/s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2137.19 g/mol, XLogP of 13.60, 14 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 158054900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158054900 — identifiers, structure, computed properties (public domain)

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