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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C132H136N32O11S3 — CID 158229486

About 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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 158229486) has the molecular formula C132H136N32O11S3 and a molecular weight of 2442.95 g/mol. Its IUPAC name is 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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 158229486
• Molecular Formula: C132H136N32O11S3
• Molecular Weight: 2442.95 g/mol
• Exact Mass: 2441.02
• IUPAC Name: 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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC(C)=CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21.CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21.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.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccsc4)c3c2=O)c1
• InChI: InChI=1S/2C27H29N7O.3C26H26N6O3S/c2*1-18(2)10-13-34-25-24(22(14-28)26(34)32-12-5-6-20(29)16-32)31-17-33(27(25)35)15-19-9-11-30-23-8-4-3-7-21(19)23;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;2*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*3-4,7-11,17,20H,5-6,12-13,15-16,29H2,1-2H3;2,4-5,7-8,10-11,16,18H,3,6,9,13-15,28H2,1H3;2*2,4,6-7,9-10,15-16,19H,3,5,8,12-14,28H2,1H3/t2*20-;18-;2*19-/m10010/s1
• InChIKey: GEEWAJXPKYDIBX-YMGVIVKSSA-N
• XLogP: 16.12
• TPSA: 569.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 46
• Rotatable Bonds: 31
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2442.95
LogP ≤ 5	16.12
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 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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 158229486) is 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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(C)=CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21.CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21.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.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccsc4)c3c2=O)c1.

What is the InChIKey of 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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is GEEWAJXPKYDIBX-YMGVIVKSSA-N. The full InChI is InChI=1S/2C27H29N7O.3C26H26N6O3S/c2*1-18(2)10-13-34-25-24(22(14-28)26(34)32-12-5-6-20(29)16-32)31-17-33(27(25)35)15-19-9-11-30-23-8-4-3-7-21(19)23;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;2*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*3-4,7-11,17,20H,5-6,12-13,15-16,29H2,1-2H3;2,4-5,7-8,10-11,16,18H,3,6,9,13-15,28H2,1H3;2*2,4,6-7,9-10,15-16,19H,3,5,8,12-14,28H2,1H3/t2*20-;18-;2*19-/m10010/s1.

What are the key properties of 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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2442.95 g/mol, XLogP of 16.12, 31 rotatable bonds, 5 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[(3S)-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-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 158229486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).