6-[(3S)-3-aminopiperidin-1-yl]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C128H124Cl4FN35O9 — CID 159184165

About 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 159184165) has the molecular formula C128H124Cl4FN35O9 and a molecular weight of 2457.45 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 159184165
• Molecular Formula: C128H124Cl4FN35O9
• Molecular Weight: 2457.45 g/mol
• Exact Mass: 2453.91
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC(C)=CCn1c(N2CCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4cccc(F)c4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4cccnc4)c3c2=O)c1.N#Cc1c(N2CCCNCC2)n(CC=C(Cl)Cl)c2c(=O)n(Cc3nccc4ccccc34)cnc12.N#Cc1cccnc1Cn1cnc2c(C#N)c(N3CCCNCC3)n(CC=C(Cl)Cl)c2c1=O
• InChI: InChI=1S/C28H27FN6O3.C27H27N7O3.C26H27N7O.C25H23Cl2N7O.C22H20Cl2N8O/c1-38-22-9-3-6-19(12-22)24(36)16-34-17-32-25-23(13-30)27(33-10-4-8-21(31)15-33)35(26(25)28(34)37)14-18-5-2-7-20(29)11-18;1-37-21-8-2-6-19(11-21)23(35)16-33-17-31-24-22(12-28)26(32-10-4-7-20(29)15-32)34(25(24)27(33)36)14-18-5-3-9-30-13-18;1-18(2)8-12-33-24-23(21(15-27)25(33)31-13-10-28-11-14-31)30-17-32(26(24)34)16-22-20-6-4-3-5-19(20)7-9-29-22;26-21(27)7-12-34-23-22(19(14-28)24(34)32-11-3-8-29-10-13-32)31-16-33(25(23)35)15-20-18-5-2-1-4-17(18)6-9-30-20;23-18(24)4-9-32-20-19(16(12-26)21(32)30-8-2-5-27-7-10-30)29-14-31(22(20)33)13-17-15(11-25)3-1-6-28-17/h2-3,5-7,9,11-12,17,21H,4,8,10,14-16,31H2,1H3;2-3,5-6,8-9,11,13,17,20H,4,7,10,14-16,29H2,1H3;3-9,17,28H,10-14,16H2,1-2H3;1-2,4-7,9,16,29H,3,8,10-13,15H2;1,3-4,6,14,27H,2,5,7-10,13H2/t21-;20-;;;/m00.../s1
• InChIKey: KNGRZVDXUTUNSG-SUYCDENTSA-N
• XLogP: 14.74
• TPSA: 550.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Rotatable Bonds: 29
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2457.45
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

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]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 159184165) is 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-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-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(C)=CCn1c(N2CCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4cccc(F)c4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4cccnc4)c3c2=O)c1.N#Cc1c(N2CCCNCC2)n(CC=C(Cl)Cl)c2c(=O)n(Cc3nccc4ccccc34)cnc12.N#Cc1cccnc1Cn1cnc2c(C#N)c(N3CCCNCC3)n(CC=C(Cl)Cl)c2c1=O.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is KNGRZVDXUTUNSG-SUYCDENTSA-N. The full InChI is InChI=1S/C28H27FN6O3.C27H27N7O3.C26H27N7O.C25H23Cl2N7O.C22H20Cl2N8O/c1-38-22-9-3-6-19(12-22)24(36)16-34-17-32-25-23(13-30)27(33-10-4-8-21(31)15-33)35(26(25)28(34)37)14-18-5-2-7-20(29)11-18;1-37-21-8-2-6-19(11-21)23(35)16-33-17-31-24-22(12-28)26(32-10-4-7-20(29)15-32)34(25(24)27(33)36)14-18-5-3-9-30-13-18;1-18(2)8-12-33-24-23(21(15-27)25(33)31-13-10-28-11-14-31)30-17-32(26(24)34)16-22-20-6-4-3-5-19(20)7-9-29-22;26-21(27)7-12-34-23-22(19(14-28)24(34)32-11-3-8-29-10-13-32)31-16-33(25(23)35)15-20-18-5-2-1-4-17(18)6-9-30-20;23-18(24)4-9-32-20-19(16(12-26)21(32)30-8-2-5-27-7-10-30)29-14-31(22(20)33)13-17-15(11-25)3-1-6-28-17/h2-3,5-7,9,11-12,17,21H,4,8,10,14-16,31H2,1H3;2-3,5-6,8-9,11,13,17,20H,4,7,10,14-16,29H2,1H3;3-9,17,28H,10-14,16H2,1-2H3;1-2,4-7,9,16,29H,3,8,10-13,15H2;1,3-4,6,14,27H,2,5,7-10,13H2/t21-;20-;;;/m00.../s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-[(3S)-3-aminopiperidin-1-yl]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2457.45 g/mol, XLogP of 14.74, 29 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-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 159184165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).