6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C132H132N30O16S3 — CID 160502934

About 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 160502934) has the molecular formula C132H132N30O16S3 and a molecular weight of 2490.90 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 160502934
• Molecular Formula: C132H132N30O16S3
• Molecular Weight: 2490.90 g/mol
• Exact Mass: 2488.96
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4ccccc4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4cccs4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4ccoc4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4ccsc4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4cccs4)c3c2=O)c1
• InChI: InChI=1S/C28H28N6O3.C26H26N6O4.3C26H26N6O3S/c1-37-22-11-5-9-20(13-22)24(35)17-33-18-31-25-23(14-29)27(32-12-6-10-21(30)16-32)34(26(25)28(33)36)15-19-7-3-2-4-8-19;1-35-20-6-2-4-18(10-20)22(33)14-31-16-29-23-21(11-27)25(30-8-3-5-19(28)13-30)32(24(23)26(31)34)12-17-7-9-36-15-17;2*1-35-19-7-2-5-17(11-19)22(33)15-31-16-29-23-21(12-27)25(30-9-3-6-18(28)13-30)32(24(23)26(31)34)14-20-8-4-10-36-20;1-35-20-6-2-4-18(10-20)22(33)14-31-16-29-23-21(11-27)25(30-8-3-5-19(28)13-30)32(24(23)26(31)34)12-17-7-9-36-15-17/h2-5,7-9,11,13,18,21H,6,10,12,15-17,30H2,1H3;2,4,6-7,9-10,15-16,19H,3,5,8,12-14,28H2,1H3;2*2,4-5,7-8,10-11,16,18H,3,6,9,13-15,28H2,1H3;2,4,6-7,9-10,15-16,19H,3,5,8,12-14,28H2,1H3/t21-;19-;2*18-;19-/m11101/s1
• InChIKey: QSAGORQBEUQYPK-JLKVYMOUSA-N
• XLogP: 14.46
• TPSA: 608.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 49
• Rotatable Bonds: 35
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2490.90
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 160502934) is 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4ccccc4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4cccs4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4ccoc4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4ccsc4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4cccs4)c3c2=O)c1.

What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is QSAGORQBEUQYPK-JLKVYMOUSA-N. The full InChI is InChI=1S/C28H28N6O3.C26H26N6O4.3C26H26N6O3S/c1-37-22-11-5-9-20(13-22)24(35)17-33-18-31-25-23(14-29)27(32-12-6-10-21(30)16-32)34(26(25)28(33)36)15-19-7-3-2-4-8-19;1-35-20-6-2-4-18(10-20)22(33)14-31-16-29-23-21(11-27)25(30-8-3-5-19(28)13-30)32(24(23)26(31)34)12-17-7-9-36-15-17;2*1-35-19-7-2-5-17(11-19)22(33)15-31-16-29-23-21(12-27)25(30-9-3-6-18(28)13-30)32(24(23)26(31)34)14-20-8-4-10-36-20;1-35-20-6-2-4-18(10-20)22(33)14-31-16-29-23-21(11-27)25(30-8-3-5-19(28)13-30)32(24(23)26(31)34)12-17-7-9-36-15-17/h2-5,7-9,11,13,18,21H,6,10,12,15-17,30H2,1H3;2,4,6-7,9-10,15-16,19H,3,5,8,12-14,28H2,1H3;2*2,4-5,7-8,10-11,16,18H,3,6,9,13-15,28H2,1H3;2,4,6-7,9-10,15-16,19H,3,5,8,12-14,28H2,1H3/t21-;19-;2*18-;19-/m11101/s1.

What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-[(3R)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2490.90 g/mol, XLogP of 14.46, 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]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-ylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 160502934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).