6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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

C135H141ClN28O21 — CID 159344243

About 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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 159344243) has the molecular formula C135H141ClN28O21 and a molecular weight of 2527.24 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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: 159344243
• Molecular Formula: C135H141ClN28O21
• Molecular Weight: 2527.24 g/mol
• Exact Mass: 2525.05
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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.COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCC[C@@H](N)C4)n3Cc3ccccc3)n(C)c2=O)c1.COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCC[C@H](N)C4)n3Cc3ccccc3)n(C)c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(-c4ccccc4Cl)c3c2=O)c1
• InChI: InChI=1S/2C29H30N6O4.C26H23ClN6O3.C26H31N5O5.C25H27N5O5/c2*1-32-25-23(15-30)27(33-13-7-11-21(31)17-33)34(16-19-8-4-3-5-9-19)26(25)28(37)35(29(32)38)18-24(36)20-10-6-12-22(14-20)39-2;1-36-18-6-4-5-17(13-18)22(34)15-32-16-30-23-19(14-28)25(31-11-9-29-10-12-31)33(24(23)26(32)35)21-8-3-2-7-20(21)27;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/h2*3-6,8-10,12,14,21H,7,11,13,16-18,31H2,1-2H3;2-8,13,16,29H,9-12,15H2,1H3;5-8,14,16,27H,9-13,15H2,1-4H3;6-8,14,16,26H,9-13,15H2,1-3H3/t2*21-;;;/m10.../s1
• InChIKey: LGNBDFAYXVOSNY-MCSKJGLOSA-N
• XLogP: 11.06
• TPSA: 577.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 49
• Rotatable Bonds: 35
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2527.24
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	49

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-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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 159344243) is 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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.COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCC[C@@H](N)C4)n3Cc3ccccc3)n(C)c2=O)c1.COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCC[C@H](N)C4)n3Cc3ccccc3)n(C)c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(-c4ccccc4Cl)c3c2=O)c1.

What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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 LGNBDFAYXVOSNY-MCSKJGLOSA-N. The full InChI is InChI=1S/2C29H30N6O4.C26H23ClN6O3.C26H31N5O5.C25H27N5O5/c2*1-32-25-23(15-30)27(33-13-7-11-21(31)17-33)34(16-19-8-4-3-5-9-19)26(25)28(37)35(29(32)38)18-24(36)20-10-6-12-22(14-20)39-2;1-36-18-6-4-5-17(13-18)22(34)15-32-16-30-23-19(14-28)25(31-11-9-29-10-12-31)33(24(23)26(32)35)21-8-3-2-7-20(21)27;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/h2*3-6,8-10,12,14,21H,7,11,13,16-18,31H2,1-2H3;2-8,13,16,29H,9-12,15H2,1H3;5-8,14,16,27H,9-13,15H2,1-4H3;6-8,14,16,26H,9-13,15H2,1-3H3/t2*21-;;;/m10.../s1.

What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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 2527.24 g/mol, XLogP of 11.06, 35 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-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 159344243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).