6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C₁₄₃H₁₅₁N₃₅O₁₂S — CID 159600685

About 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 159600685) has the molecular formula C₁₄₃H₁₅₁N₃₅O₁₂S and a molecular weight of 2584.08 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 159600685
• Molecular Formula: C₁₄₃H₁₅₁N₃₅O₁₂S
• Molecular Weight: 2584.08 g/mol
• Exact Mass: 2582.20
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C(=O)N(C)C)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C(=O)N4CCOCC4)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)c1.Cc1ncsc1CCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O.Cn1c(Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)nc2ccccc21.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3ncc4ccccc4n3)cnc12
• InChI: InChI=1S/C32H36N6O5.C30H34N6O4.C28H28N8O.C28H26N8O.C25H27N7OS/c1-42-25-11-5-9-23(17-25)26(39)20-37-21-34-28-27(31(40)35-13-15-43-16-14-35)30(36-12-6-10-24(33)19-36)38(29(28)32(37)41)18-22-7-3-2-4-8-22;1-33(2)29(38)25-26-27(30(39)35(19-32-26)18-24(37)21-11-7-13-23(15-21)40-3)36(16-20-9-5-4-6-10-20)28(25)34-14-8-12-22(31)17-34;1-33-23-12-6-5-11-22(23)32-24(33)17-35-18-31-25-21(14-29)27(34-13-7-10-20(30)16-34)36(26(25)28(35)37)15-19-8-3-2-4-9-19;29-13-22-25-26(28(37)35(18-32-25)17-24-31-14-20-9-4-5-11-23(20)33-24)36(15-19-7-2-1-3-8-19)27(22)34-12-6-10-21(30)16-34;1-17-21(34-16-29-17)9-11-31-15-28-22-20(12-26)24(30-10-5-8-19(27)14-30)32(23(22)25(31)33)13-18-6-3-2-4-7-18/h2-5,7-9,11,17,21,24H,6,10,12-16,18-20,33H2,1H3;4-7,9-11,13,15,19,22H,8,12,14,16-18,31H2,1-3H3;2-6,8-9,11-12,18,20H,7,10,13,15-17,30H2,1H3;1-5,7-9,11,14,18,21H,6,10,12,15-17,30H2;2-4,6-7,15-16,19H,5,8-11,13-14,27H2,1H3/t24-;22-;20-;21-;19-/m00000/s1
• InChIKey: MLKZTORHGUPEES-YFNFBXIGSA-N
• XLogP: 14.38
• TPSA: 575.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 46
• Rotatable Bonds: 32
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2584.08
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 159600685) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C(=O)N(C)C)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C(=O)N4CCOCC4)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)c1.Cc1ncsc1CCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O.Cn1c(Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)nc2ccccc21.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3ncc4ccccc4n3)cnc12.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is MLKZTORHGUPEES-YFNFBXIGSA-N. The full InChI is InChI=1S/C32H36N6O5.C30H34N6O4.C28H28N8O.C28H26N8O.C25H27N7OS/c1-42-25-11-5-9-23(17-25)26(39)20-37-21-34-28-27(31(40)35-13-15-43-16-14-35)30(36-12-6-10-24(33)19-36)38(29(28)32(37)41)18-22-7-3-2-4-8-22;1-33(2)29(38)25-26-27(30(39)35(19-32-26)18-24(37)21-11-7-13-23(15-21)40-3)36(16-20-9-5-4-6-10-20)28(25)34-14-8-12-22(31)17-34;1-33-23-12-6-5-11-22(23)32-24(33)17-35-18-31-25-21(14-29)27(34-13-7-10-20(30)16-34)36(26(25)28(35)37)15-19-8-3-2-4-9-19;29-13-22-25-26(28(37)35(18-32-25)17-24-31-14-20-9-4-5-11-23(20)33-24)36(15-19-7-2-1-3-8-19)27(22)34-12-6-10-21(30)16-34;1-17-21(34-16-29-17)9-11-31-15-28-22-20(12-26)24(30-10-5-8-19(27)14-30)32(23(22)25(31)33)13-18-6-3-2-4-7-18/h2-5,7-9,11,17,21,24H,6,10,12-16,18-20,33H2,1H3;4-7,9-11,13,15,19,22H,8,12,14,16-18,31H2,1-3H3;2-6,8-9,11-12,18,20H,7,10,13,15-17,30H2,1H3;1-5,7-9,11,14,18,21H,6,10,12,15-17,30H2;2-4,6-7,15-16,19H,5,8-11,13-14,27H2,1H3/t24-;22-;20-;21-;19-/m00000/s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2584.08 g/mol, XLogP of 14.38, 32 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]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-methylbenzimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 159600685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159600685 — identifiers, structure, computed properties (public domain)

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