C117H113N21O4S — CID 157206412
6-(2-methoxypyrimidin-5-yl)-4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzamide;4-[4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzenesulfonamide;4-[4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile (PubChem CID 157206412) has the molecular formula C117H113N21O4S and a molecular weight of 1909.40 g/mol. Its IUPAC name is 6-(2-methoxypyrimidin-5-yl)-4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzamide;4-[4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzenesulfonamide;4-[4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile.
| Compound Name | 6-(2-methoxypyrimidin-5-yl)-4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzamide;4-[4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzenesulfonamide;4-[4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile |
|---|---|
| PubChem CID | 157206412 |
| Molecular Formula | C117H113N21O4S |
| Molecular Weight | 1909.40 g/mol |
| Exact Mass | 1907.90 |
| IUPAC Name | 6-(2-methoxypyrimidin-5-yl)-4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzamide;4-[4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzenesulfonamide;4-[4-[4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile |
| SMILES | COc1ncc(C2=Cc3c(ncnc3N3CCC(c4cc(C)c(-c5ccccc5)[nH]4)CC3)C2)cn1.Cc1cc(C2CCN(c3ncnc4c3C=C(c3ccc(C#N)cc3)C4)CC2)[nH]c1-c1ccccc1.Cc1cc(C2CCN(c3ncnc4c3C=C(c3ccc(C(N)=O)cc3)C4)CC2)[nH]c1-c1ccccc1.Cc1cc(C2CCN(c3ncnc4c3C=C(c3ccc(S(N)(=O)=O)cc3)C4)CC2)[nH]c1-c1ccccc1 |
| InChI | InChI=1S/C30H29N5O.C30H27N5.C29H29N5O2S.C28H28N6O/c1-19-15-26(34-28(19)22-5-3-2-4-6-22)21-11-13-35(14-12-21)30-25-16-24(17-27(25)32-18-33-30)20-7-9-23(10-8-20)29(31)36;1-20-15-27(34-29(20)24-5-3-2-4-6-24)23-11-13-35(14-12-23)30-26-16-25(17-28(26)32-19-33-30)22-9-7-21(18-31)8-10-22;1-19-15-26(33-28(19)22-5-3-2-4-6-22)21-11-13-34(14-12-21)29-25-16-23(17-27(25)31-18-32-29)20-7-9-24(10-8-20)37(30,35)36;1-18-12-24(33-26(18)20-6-4-3-5-7-20)19-8-10-34(11-9-19)27-23-13-21(14-25(23)31-17-32-27)22-15-29-28(35-2)30-16-22/h2-10,15-16,18,21,34H,11-14,17H2,1H3,(H2,31,36);2-10,15-16,19,23,34H,11-14,17H2,1H3;2-10,15-16,18,21,33H,11-14,17H2,1H3,(H2,30,35,36);3-7,12-13,15-17,19,33H,8-11,14H2,1-2H3 |
| InChIKey | ARKGVZAGTGUVAV-UHFFFAOYSA-N |
| XLogP | 21.46 |
| TPSA | 341.29 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 143 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1909.40 |
| LogP ≤ 5 | 21.46 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 19 |