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

C138H134F7N31O13 — CID 157215728

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

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-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-(4,4,4-trifluorobutyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 157215728) has the molecular formula C138H134F7N31O13 and a molecular weight of 2567.78 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-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-(4,4,4-trifluorobutyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-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-(4,4,4-trifluorobutyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 157215728
• Molecular Formula: C138H134F7N31O13
• Molecular Weight: 2567.78 g/mol
• Exact Mass: 2566.07
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-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-(4,4,4-trifluorobutyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(CCCC(F)(F)F)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4ccc(F)cc4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccc(F)c(F)c4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccc(F)cc4)c3c2=O)c1.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3ccnc4ccccc34)cnc12
• InChI: InChI=1S/C29H27N7O.C28H26F2N6O3.2C28H27FN6O3.C25H27F3N6O3/c30-15-24-26-27(29(37)35(19-33-26)17-21-12-13-32-25-11-5-4-10-23(21)25)36(16-20-7-2-1-3-8-20)28(24)34-14-6-9-22(31)18-34;1-39-20-6-2-4-18(11-20)24(37)15-35-16-33-25-21(12-31)27(34-9-3-5-19(32)14-34)36(26(25)28(35)38)13-17-7-8-22(29)23(30)10-17;2*1-38-22-6-2-4-19(12-22)24(36)16-34-17-32-25-23(13-30)27(33-11-3-5-21(31)15-33)35(26(25)28(34)37)14-18-7-9-20(29)10-8-18;1-37-18-7-2-5-16(11-18)20(35)14-33-15-31-21-19(12-29)23(32-9-3-6-17(30)13-32)34(22(21)24(33)36)10-4-8-25(26,27)28/h1-5,7-8,10-13,19,22H,6,9,14,16-18,31H2;2,4,6-8,10-11,16,19H,3,5,9,13-15,32H2,1H3;2*2,4,6-10,12,17,21H,3,5,11,14-16,31H2,1H3;2,5,7,11,15,17H,3-4,6,8-10,13-14,30H2,1H3/t22-;19-;2*21-;17-/m00101/s1
• InChIKey: ASJWPSGXKPUKPO-YPGRXPPDSA-N
• XLogP: 16.24
• TPSA: 582.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Rotatable Bonds: 34
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2567.78
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

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

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-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-(4,4,4-trifluorobutyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 157215728) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-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-(4,4,4-trifluorobutyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

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

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-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-(4,4,4-trifluorobutyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(CCCC(F)(F)F)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4ccc(F)cc4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccc(F)c(F)c4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccc(F)cc4)c3c2=O)c1.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3ccnc4ccccc34)cnc12.

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

The InChIKey is ASJWPSGXKPUKPO-YPGRXPPDSA-N. The full InChI is InChI=1S/C29H27N7O.C28H26F2N6O3.2C28H27FN6O3.C25H27F3N6O3/c30-15-24-26-27(29(37)35(19-33-26)17-21-12-13-32-25-11-5-4-10-23(21)25)36(16-20-7-2-1-3-8-20)28(24)34-14-6-9-22(31)18-34;1-39-20-6-2-4-18(11-20)24(37)15-35-16-33-25-21(12-31)27(34-9-3-5-19(32)14-34)36(26(25)28(35)38)13-17-7-8-22(29)23(30)10-17;2*1-38-22-6-2-4-19(12-22)24(36)16-34-17-32-25-23(13-30)27(33-11-3-5-21(31)15-33)35(26(25)28(34)37)14-18-7-9-20(29)10-8-18;1-37-18-7-2-5-16(11-18)20(35)14-33-15-31-21-19(12-29)23(32-9-3-6-17(30)13-32)34(22(21)24(33)36)10-4-8-25(26,27)28/h1-5,7-8,10-13,19,22H,6,9,14,16-18,31H2;2,4,6-8,10-11,16,19H,3,5,9,13-15,32H2,1H3;2*2,4,6-10,12,17,21H,3,5,11,14-16,31H2,1H3;2,5,7,11,15,17H,3-4,6,8-10,13-14,30H2,1H3/t22-;19-;2*21-;17-/m00101/s1.

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

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-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-(4,4,4-trifluorobutyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2567.78 g/mol, XLogP of 16.24, 34 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-benzyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-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-(4,4,4-trifluorobutyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 157215728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).