6-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C131H139N33O9S — CID 160735518

About 6-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 160735518) has the molecular formula C131H139N33O9S and a molecular weight of 2351.84 g/mol. Its IUPAC name is 6-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 160735518
• Molecular Formula: C131H139N33O9S
• Molecular Weight: 2351.84 g/mol
• Exact Mass: 2350.12
• IUPAC Name: 6-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-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(Cc3ccc4ncccc4c3)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(N4CC(N)C4)n(CC=C(C)C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccsc4)c3c2=O)c1
• InChI: InChI=1S/3C27H29N7O.C26H26N6O3S.C24H26N6O3/c1-18(2)9-12-34-25-24(22(14-28)26(34)32-11-4-6-21(29)16-32)31-17-33(27(25)35)15-19-7-8-23-20(13-19)5-3-10-30-23;2*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;1-35-20-6-2-4-18(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;1-15(2)7-8-30-22-21(19(10-25)23(30)28-11-17(26)12-28)27-14-29(24(22)32)13-20(31)16-5-4-6-18(9-16)33-3/h3,5,7-10,13,17,21H,4,6,11-12,15-16,29H2,1-2H3;2*3-4,7-11,17,20H,5-6,12-13,15-16,29H2,1-2H3;2,4,6-7,9-10,15-16,19H,3,5,8,12-14,28H2,1H3;4-7,9,14,17H,8,11-13,26H2,1-3H3/t21-;2*20-;19-;/m0100./s1
• InChIKey: RUWWQTVSKFWUJL-QFAPFRBTSA-N
• XLogP: 15.75
• TPSA: 555.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 43
• Rotatable Bonds: 29
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2351.84
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 160735518) is 6-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

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

The canonical SMILES for 6-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-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(Cc3ccc4ncccc4c3)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(N4CC(N)C4)n(CC=C(C)C)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-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is RUWWQTVSKFWUJL-QFAPFRBTSA-N. The full InChI is InChI=1S/3C27H29N7O.C26H26N6O3S.C24H26N6O3/c1-18(2)9-12-34-25-24(22(14-28)26(34)32-11-4-6-21(29)16-32)31-17-33(27(25)35)15-19-7-8-23-20(13-19)5-3-10-30-23;2*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;1-35-20-6-2-4-18(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;1-15(2)7-8-30-22-21(19(10-25)23(30)28-11-17(26)12-28)27-14-29(24(22)32)13-20(31)16-5-4-6-18(9-16)33-3/h3,5,7-10,13,17,21H,4,6,11-12,15-16,29H2,1-2H3;2*3-4,7-11,17,20H,5-6,12-13,15-16,29H2,1-2H3;2,4,6-7,9-10,15-16,19H,3,5,8,12-14,28H2,1H3;4-7,9,14,17H,8,11-13,26H2,1-3H3/t21-;2*20-;19-;/m0100./s1.

What are the key properties of 6-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2351.84 g/mol, XLogP of 15.75, 29 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-aminoazetidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-6-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 160735518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).