6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
C128H143N31O15S — CID 158865234
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC(N)C4)n(CC=C(C)C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(C[C@@H]4C[C@H]4C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(C[C@H]4C[C@@H]4C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4cscn4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(CC=C(C)C)c3c2=O)c1
InChIInChI=1S/3C26H30N6O3.C25H25N7O3S.C25H28N6O3/c2*1-16-9-18(16)12-32-24-23(21(11-27)25(32)30-8-4-6-19(28)13-30)29-15-31(26(24)34)14-22(33)17-5-3-7-20(10-17)35-2;1-17(2)9-11-32-24-23(21(13-27)25(32)30-10-5-7-19(28)14-30)29-16-31(26(24)34)15-22(33)18-6-4-8-20(12-18)35-3;1-35-19-6-2-4-16(8-19)21(33)12-31-14-28-22-20(9-26)24(30-7-3-5-17(27)10-30)32(23(22)25(31)34)11-18-13-36-15-29-18;1-16(2)7-10-31-23-22(20(12-26)24(31)29-9-8-18(27)13-29)28-15-30(25(23)33)14-21(32)17-5-4-6-19(11-17)34-3/h2*3,5,7,10,15-16,18-19H,4,6,8-9,12-14,28H2,1-2H3;4,6,8-9,12,16,19H,5,7,10-11,14-15,28H2,1-3H3;2,4,6,8,13-15,17H,3,5,7,10-12,27H2,1H3;4-7,11,15,18H,8-10,13-14,27H2,1-3H3/t16-,18+,19+;16-,18+,19-;19-;17-;/m0101./s1
InChIKeyJBDLYYAVZRJQCU-JTUXZJAISA-N
MW2387.82 g/mol
LogP12.80
Rot. Bonds35
About 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-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]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 158865234) has the molecular formula C128H143N31O15S and a molecular weight of 2387.82 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
Molecular Properties
| Compound Name | 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile |
|---|---|
| PubChem CID | 158865234 |
| Molecular Formula | C128H143N31O15S |
| Molecular Weight | 2387.82 g/mol |
| Exact Mass | 2386.11 |
| IUPAC Name | 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile |
| SMILES | COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC(N)C4)n(CC=C(C)C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(C[C@@H]4C[C@H]4C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(C[C@H]4C[C@@H]4C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4cscn4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(CC=C(C)C)c3c2=O)c1 |
| InChI | InChI=1S/3C26H30N6O3.C25H25N7O3S.C25H28N6O3/c2*1-16-9-18(16)12-32-24-23(21(11-27)25(32)30-8-4-6-19(28)13-30)29-15-31(26(24)34)14-22(33)17-5-3-7-20(10-17)35-2;1-17(2)9-11-32-24-23(21(13-27)25(32)30-10-5-7-19(28)14-30)29-16-31(26(24)34)15-22(33)18-6-4-8-20(12-18)35-3;1-35-19-6-2-4-16(8-19)21(33)12-31-14-28-22-20(9-26)24(30-7-3-5-17(27)10-30)32(23(22)25(31)34)11-18-13-36-15-29-18;1-16(2)7-10-31-23-22(20(12-26)24(31)29-9-8-18(27)13-29)28-15-30(25(23)33)14-21(32)17-5-4-6-19(11-17)34-3/h2*3,5,7,10,15-16,18-19H,4,6,8-9,12-14,28H2,1-2H3;4,6,8-9,12,16,19H,5,7,10-11,14-15,28H2,1-3H3;2,4,6,8,13-15,17H,3,5,7,10-12,27H2,1H3;4-7,11,15,18H,8-10,13-14,27H2,1-3H3/t16-,18+,19+;16-,18+,19-;19-;17-;/m0101./s1 |
| InChIKey | JBDLYYAVZRJQCU-JTUXZJAISA-N |
| XLogP | 12.80 |
| TPSA | 608.74 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 175 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2387.82 |
| LogP ≤ 5 | 12.80 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 47 |
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]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 158865234) is 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC(N)C4)n(CC=C(C)C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(C[C@@H]4C[C@H]4C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(C[C@H]4C[C@@H]4C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4cscn4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(CC=C(C)C)c3c2=O)c1.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is JBDLYYAVZRJQCU-JTUXZJAISA-N. The full InChI is InChI=1S/3C26H30N6O3.C25H25N7O3S.C25H28N6O3/c2*1-16-9-18(16)12-32-24-23(21(11-27)25(32)30-8-4-6-19(28)13-30)29-15-31(26(24)34)14-22(33)17-5-3-7-20(10-17)35-2;1-17(2)9-11-32-24-23(21(13-27)25(32)30-10-5-7-19(28)14-30)29-16-31(26(24)34)15-22(33)18-6-4-8-20(12-18)35-3;1-35-19-6-2-4-16(8-19)21(33)12-31-14-28-22-20(9-26)24(30-7-3-5-17(27)10-30)32(23(22)25(31)34)11-18-13-36-15-29-18;1-16(2)7-10-31-23-22(20(12-26)24(31)29-9-8-18(27)13-29)28-15-30(25(23)33)14-21(32)17-5-4-6-19(11-17)34-3/h2*3,5,7,10,15-16,18-19H,4,6,8-9,12-14,28H2,1-2H3;4,6,8-9,12,16,19H,5,7,10-11,14-15,28H2,1-3H3;2,4,6,8,13-15,17H,3,5,7,10-12,27H2,1H3;4-7,11,15,18H,8-10,13-14,27H2,1-3H3/t16-,18+,19+;16-,18+,19-;19-;17-;/m0101./s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-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]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2387.82 g/mol, XLogP of 12.80, 35 rotatable bonds, 5 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R,2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 158865234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158865234 — identifiers, structure, computed properties (public domain)
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