6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C135H151N31O15 — CID 159185257

About 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 159185257) has the molecular formula C135H151N31O15 and a molecular weight of 2447.89 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 159185257
• Molecular Formula: C135H151N31O15
• Molecular Weight: 2447.89 g/mol
• Exact Mass: 2446.20
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC#CCn1c(N2CCC[C@H](N)C2)c(C(=O)N(C)C)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccccn4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C(=O)N(C)C)c(N4CCC[C@@H](N)C4)n(CC=C(C)C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3cc(N4CCC[C@@H](N)C4)n(CC=C(C)C)c3c2=O)c1.N#Cc1c(N2CCNCC2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12
• InChI: InChI=1S/C28H25N7O.C28H36N6O4.C27H27N7O3.C27H32N6O4.C25H31N5O3/c29-16-23-25-26(35(17-20-6-2-1-3-7-20)27(23)33-14-12-30-13-15-33)28(36)34(19-32-25)18-24-22-9-5-4-8-21(22)10-11-31-24;1-18(2)11-13-34-25-24(23(27(36)31(3)4)26(34)32-12-7-9-20(29)15-32)30-17-33(28(25)37)16-22(35)19-8-6-10-21(14-19)38-5;1-37-21-9-4-6-18(12-21)23(35)16-33-17-31-24-22(13-28)26(32-11-5-7-19(29)14-32)34(25(24)27(33)36)15-20-8-2-3-10-30-20;1-5-6-13-33-24-23(22(26(35)30(2)3)25(33)31-12-8-10-19(28)15-31)29-17-32(27(24)36)16-21(34)18-9-7-11-20(14-18)37-4;1-17(2)9-11-30-23(28-10-5-7-19(26)14-28)13-21-24(30)25(32)29(16-27-21)15-22(31)18-6-4-8-20(12-18)33-3/h1-11,19,30H,12-15,17-18H2;6,8,10-11,14,17,20H,7,9,12-13,15-16,29H2,1-5H3;2-4,6,8-10,12,17,19H,5,7,11,14-16,29H2,1H3;7,9,11,14,17,19H,8,10,12-13,15-16,28H2,1-4H3;4,6,8-9,12-13,16,19H,5,7,10-11,14-15,26H2,1-3H3/t;20-;3*19-/m.1001/s1
• InChIKey: KNKGMARDAHWIID-DRRYDDMHSA-N
• XLogP: 12.87
• TPSA: 550.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Rotatable Bonds: 34
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2447.89
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

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-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 159185257) is 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC#CCn1c(N2CCC[C@H](N)C2)c(C(=O)N(C)C)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccccn4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C(=O)N(C)C)c(N4CCC[C@@H](N)C4)n(CC=C(C)C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3cc(N4CCC[C@@H](N)C4)n(CC=C(C)C)c3c2=O)c1.N#Cc1c(N2CCNCC2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is KNKGMARDAHWIID-DRRYDDMHSA-N. The full InChI is InChI=1S/C28H25N7O.C28H36N6O4.C27H27N7O3.C27H32N6O4.C25H31N5O3/c29-16-23-25-26(35(17-20-6-2-1-3-7-20)27(23)33-14-12-30-13-15-33)28(36)34(19-32-25)18-24-22-9-5-4-8-21(22)10-11-31-24;1-18(2)11-13-34-25-24(23(27(36)31(3)4)26(34)32-12-7-9-20(29)15-32)30-17-33(28(25)37)16-22(35)19-8-6-10-21(14-19)38-5;1-37-21-9-4-6-18(12-21)23(35)16-33-17-31-24-22(13-28)26(32-11-5-7-19(29)14-32)34(25(24)27(33)36)15-20-8-2-3-10-30-20;1-5-6-13-33-24-23(22(26(35)30(2)3)25(33)31-12-8-10-19(28)15-31)29-17-32(27(24)36)16-21(34)18-9-7-11-20(14-18)37-4;1-17(2)9-11-30-23(28-10-5-7-19(26)14-28)13-21-24(30)25(32)29(16-27-21)15-22(31)18-6-4-8-20(12-18)33-3/h1-11,19,30H,12-15,17-18H2;6,8,10-11,14,17,20H,7,9,12-13,15-16,29H2,1-5H3;2-4,6,8-10,12,17,19H,5,7,11,14-16,29H2,1H3;7,9,11,14,17,19H,8,10,12-13,15-16,28H2,1-4H3;4,6,8-9,12-13,16,19H,5,7,10-11,14-15,26H2,1-3H3/t;20-;3*19-/m.1001/s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2447.89 g/mol, XLogP of 12.87, 34 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-(isoquinolin-1-ylmethyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 159185257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).