6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate

C120H129N29O16 — CID 157109532

About 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 157109532) has the molecular formula C120H129N29O16 and a molecular weight of 2233.54 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate
• PubChem CID: 157109532
• Molecular Formula: C120H129N29O16
• Molecular Weight: 2233.54 g/mol
• Exact Mass: 2232.02
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate
• SMILES: CC#CCn1c(N2CCNCC2)c(C(=O)OC)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.COC(=O)c1c(N2CCNCC2)n(CC=C(C)C)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12.Cn1c(=O)[nH]c(=O)c2c1c(C#N)c(N1CCC[C@H](N)C1)n2Cc1ccccc1.Cn1c(=O)[nH]c(=O)c2c1c(C#N)c(N1CCNCC1)n2Cc1ccccc1.Cn1c(=O)n(Cc2nccc3ccccc23)c(=O)c2c1c(C#N)c(N1CCC[C@H](N)C1)n2Cc1ccccc1
• InChI: InChI=1S/C30H29N7O2.C26H31N5O5.C25H27N5O5.C20H22N6O2.C19H20N6O2/c1-34-26-24(16-31)28(35-15-7-11-22(32)18-35)36(17-20-8-3-2-4-9-20)27(26)29(38)37(30(34)39)19-25-23-12-6-5-10-21(23)13-14-33-25;1-17(2)8-11-31-23-22(21(26(34)36-4)24(31)29-12-9-27-10-13-29)28-16-30(25(23)33)15-20(32)18-6-5-7-19(14-18)35-3;1-4-5-11-30-22-21(20(25(33)35-3)23(30)28-12-9-26-10-13-28)27-16-29(24(22)32)15-19(31)17-7-6-8-18(14-17)34-2;1-24-16-15(10-21)19(25-9-5-8-14(22)12-25)26(11-13-6-3-2-4-7-13)17(16)18(27)23-20(24)28;1-23-15-14(11-20)18(24-9-7-21-8-10-24)25(12-13-5-3-2-4-6-13)16(15)17(26)22-19(23)27/h2-6,8-10,12-14,22H,7,11,15,17-19,32H2,1H3;5-8,14,16,27H,9-13,15H2,1-4H3;6-8,14,16,26H,9-13,15H2,1-3H3;2-4,6-7,14H,5,8-9,11-12,22H2,1H3,(H,23,27,28);2-6,21H,7-10,12H2,1H3,(H,22,26,27)/t22-;;;14-;/m0..0./s1
• InChIKey: AGRLCEAPLIILJI-AAZOSFSKSA-N
• XLogP: 7.74
• TPSA: 541.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 43
• Rotatable Bonds: 26
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2233.54
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 157109532) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate.

What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate is CC#CCn1c(N2CCNCC2)c(C(=O)OC)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.COC(=O)c1c(N2CCNCC2)n(CC=C(C)C)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12.Cn1c(=O)[nH]c(=O)c2c1c(C#N)c(N1CCC[C@H](N)C1)n2Cc1ccccc1.Cn1c(=O)[nH]c(=O)c2c1c(C#N)c(N1CCNCC1)n2Cc1ccccc1.Cn1c(=O)n(Cc2nccc3ccccc23)c(=O)c2c1c(C#N)c(N1CCC[C@H](N)C1)n2Cc1ccccc1.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?

The InChIKey is AGRLCEAPLIILJI-AAZOSFSKSA-N. The full InChI is InChI=1S/C30H29N7O2.C26H31N5O5.C25H27N5O5.C20H22N6O2.C19H20N6O2/c1-34-26-24(16-31)28(35-15-7-11-22(32)18-35)36(17-20-8-3-2-4-9-20)27(26)29(38)37(30(34)39)19-25-23-12-6-5-10-21(23)13-14-33-25;1-17(2)8-11-31-23-22(21(26(34)36-4)24(31)29-12-9-27-10-13-29)28-16-30(25(23)33)15-20(32)18-6-5-7-19(14-18)35-3;1-4-5-11-30-22-21(20(25(33)35-3)23(30)28-12-9-26-10-13-28)27-16-29(24(22)32)15-19(31)17-7-6-8-18(14-17)34-2;1-24-16-15(10-21)19(25-9-5-8-14(22)12-25)26(11-13-6-3-2-4-7-13)17(16)18(27)23-20(24)28;1-23-15-14(11-20)18(24-9-7-21-8-10-24)25(12-13-5-3-2-4-6-13)16(15)17(26)22-19(23)27/h2-6,8-10,12-14,22H,7,11,15,17-19,32H2,1H3;5-8,14,16,27H,9-13,15H2,1-4H3;6-8,14,16,26H,9-13,15H2,1-3H3;2-4,6-7,14H,5,8-9,11-12,22H2,1H3,(H,23,27,28);2-6,21H,7-10,12H2,1H3,(H,22,26,27)/t22-;;;14-;/m0..0./s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 2233.54 g/mol, XLogP of 7.74, 26 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-1-methyl-2,4-dioxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 157109532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).