6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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
C145H144Cl4FN41O10 — CID 157469374
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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
SMILESCC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(C)c(=O)c21.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
InChIInChI=1S/C28H27FN6O3.C27H27N7O3.C26H27N7O.C25H23Cl2N7O.C22H20Cl2N8O.C17H20N6O/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;1-3-4-8-23-15-14(20-11-21(2)17(15)24)13(9-18)16(23)22-7-5-6-12(19)10-22/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;11-12H,5-8,10,19H2,1-2H3/t21-;20-;;;;12-/m00...0/s1
InChIKeyBUVQTWOYZHTHHZ-VNIKWTEMSA-N
MW2781.83 g/mol
LogP15.30
Rot. Bonds31
About 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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
6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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 157469374) has the molecular formula C145H144Cl4FN41O10 and a molecular weight of 2781.83 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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.
Molecular Properties
| Compound Name | 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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 | 157469374 |
| Molecular Formula | C145H144Cl4FN41O10 |
| Molecular Weight | 2781.83 g/mol |
| Exact Mass | 2778.08 |
| IUPAC Name | 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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 |
| SMILES | CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(C)c(=O)c21.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.C17H20N6O/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;1-3-4-8-23-15-14(20-11-21(2)17(15)24)13(9-18)16(23)22-7-5-6-12(19)10-22/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;11-12H,5-8,10,19H2,1-2H3/t21-;20-;;;;12-/m00...0/s1 |
| InChIKey | BUVQTWOYZHTHHZ-VNIKWTEMSA-N |
| XLogP | 15.30 |
| TPSA | 643.20 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 201 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2781.83 |
| LogP ≤ 5 | 15.30 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 51 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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 (CID 157469374) is 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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 is CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(C)c(=O)c21.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-but-2-ynyl-3-methyl-4-oxopyrrolo[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?
The InChIKey is BUVQTWOYZHTHHZ-VNIKWTEMSA-N. The full InChI is InChI=1S/C28H27FN6O3.C27H27N7O3.C26H27N7O.C25H23Cl2N7O.C22H20Cl2N8O.C17H20N6O/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;1-3-4-8-23-15-14(20-11-21(2)17(15)24)13(9-18)16(23)22-7-5-6-12(19)10-22/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;11-12H,5-8,10,19H2,1-2H3/t21-;20-;;;;12-/m00...0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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?
6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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 2781.83 g/mol, XLogP of 15.30, 31 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-methyl-4-oxopyrrolo[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 is sourced from PubChem (CID 157469374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157469374 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.