5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C125H140N30O16 — CID 157139436

About 5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 157139436) has the molecular formula C125H140N30O16 and a molecular weight of 2318.69 g/mol. Its IUPAC name is 5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 157139436
• Molecular Formula: C125H140N30O16
• Molecular Weight: 2318.69 g/mol
• Exact Mass: 2317.11
• IUPAC Name: 5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCNCC4)n(CC=C(C)C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC4CC4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC4CCC4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC4CCCO4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(C[C@H]4C[C@@H]4C)c3c2=O)c1
• InChI: InChI=1S/C26H30N6O3.C25H28N6O4.2C25H28N6O3.C24H26N6O3/c1-18(2)8-12-32-24-23(21(15-27)25(32)30-11-5-9-28-10-13-30)29-17-31(26(24)34)16-22(33)19-6-4-7-20(14-19)35-3;1-34-18-5-2-4-17(12-18)21(32)15-30-16-28-22-20(13-26)24(29-9-7-27-8-10-29)31(23(22)25(30)33)14-19-6-3-11-35-19;1-16-10-18(16)13-31-23-22(20(12-26)24(31)29-8-6-27-7-9-29)28-15-30(25(23)33)14-21(32)17-4-3-5-19(11-17)34-2;1-34-19-7-3-6-18(12-19)21(32)15-30-16-28-22-20(13-26)24(29-10-8-27-9-11-29)31(23(22)25(30)33)14-17-4-2-5-17;1-33-18-4-2-3-17(11-18)20(31)14-29-15-27-21-19(12-25)23(28-9-7-26-8-10-28)30(13-16-5-6-16)22(21)24(29)32/h4,6-8,14,17,28H,5,9-13,16H2,1-3H3;2,4-5,12,16,19,27H,3,6-11,14-15H2,1H3;3-5,11,15-16,18,27H,6-10,13-14H2,1-2H3;3,6-7,12,16-17,27H,2,4-5,8-11,14-15H2,1H3;2-4,11,15-16,26H,5-10,13-14H2,1H3/t;;16-,18+;;/m..0../s1
• InChIKey: AKACOXHROCMBFF-YYQGBCCVSA-N
• XLogP: 10.26
• TPSA: 535.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 46
• Rotatable Bonds: 35
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2318.69
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 157139436) is 5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCNCC4)n(CC=C(C)C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC4CC4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC4CCC4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC4CCCO4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(C[C@H]4C[C@@H]4C)c3c2=O)c1.

What is the InChIKey of 5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is AKACOXHROCMBFF-YYQGBCCVSA-N. The full InChI is InChI=1S/C26H30N6O3.C25H28N6O4.2C25H28N6O3.C24H26N6O3/c1-18(2)8-12-32-24-23(21(15-27)25(32)30-11-5-9-28-10-13-30)29-17-31(26(24)34)16-22(33)19-6-4-7-20(14-19)35-3;1-34-18-5-2-4-17(12-18)21(32)15-30-16-28-22-20(13-26)24(29-9-7-27-8-10-29)31(23(22)25(30)33)14-19-6-3-11-35-19;1-16-10-18(16)13-31-23-22(20(12-26)24(31)29-8-6-27-7-9-29)28-15-30(25(23)33)14-21(32)17-4-3-5-19(11-17)34-2;1-34-19-7-3-6-18(12-19)21(32)15-30-16-28-22-20(13-26)24(29-10-8-27-9-11-29)31(23(22)25(30)33)14-17-4-2-5-17;1-33-18-4-2-3-17(11-18)20(31)14-29-15-27-21-19(12-25)23(28-9-7-26-8-10-28)30(13-16-5-6-16)22(21)24(29)32/h4,6-8,14,17,28H,5,9-13,16H2,1-3H3;2,4-5,12,16,19,27H,3,6-11,14-15H2,1H3;3-5,11,15-16,18,27H,6-10,13-14H2,1-2H3;3,6-7,12,16-17,27H,2,4-5,8-11,14-15H2,1H3;2-4,11,15-16,26H,5-10,13-14H2,1H3/t;;16-,18+;;/m..0../s1.

What are the key properties of 5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2318.69 g/mol, XLogP of 10.26, 35 rotatable bonds, 5 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(oxolan-2-ylmethyl)-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 157139436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).