C108H110N18O12 — CID 159753223
4-[[4-cyclohexyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide;methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate (PubChem CID 159753223) has the molecular formula C108H110N18O12 and a molecular weight of 1852.18 g/mol. Its IUPAC name is 4-[[4-cyclohexyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide;methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate.
| Compound Name | 4-[[4-cyclohexyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide;methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate |
|---|---|
| PubChem CID | 159753223 |
| Molecular Formula | C108H110N18O12 |
| Molecular Weight | 1852.18 g/mol |
| Exact Mass | 1850.86 |
| IUPAC Name | 4-[[4-cyclohexyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide;methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate |
| SMILES | CCc1cc(C(=O)NC)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc(O)cc3)c[nH]c2n1.CNC(=O)c1ccc(Nc2nc(OC3CCCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)cc1.COC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(C)c1.Oc1ccc(C2=CCc3nc(Cc4cccc(-c5cn[nH]c5)c4)nc(OC4CCCCC4)c32)cc1 |
| InChI | InChI=1S/C29H28N4O2.C27H29N5O3.C26H27N5O3.C26H26N4O4/c34-23-11-9-20(10-12-23)25-13-14-26-28(25)29(35-24-7-2-1-3-8-24)33-27(32-26)16-19-5-4-6-21(15-19)22-17-30-31-18-22;1-3-16-14-18(25(34)28-2)10-13-22(16)30-27-31-24-23(26(32-27)35-20-6-4-5-7-20)21(15-29-24)17-8-11-19(33)12-9-17;1-27-24(33)17-7-11-18(12-8-17)29-26-30-23-22(25(31-26)34-20-5-3-2-4-6-20)21(15-28-23)16-9-13-19(32)14-10-16;1-15-13-17(25(32)33-2)9-12-21(15)28-26-29-23-22(24(30-26)34-19-5-3-4-6-19)20(14-27-23)16-7-10-18(31)11-8-16/h4-6,9-13,15,17-18,24,34H,1-3,7-8,14,16H2,(H,30,31);8-15,20,33H,3-7H2,1-2H3,(H,28,34)(H2,29,30,31,32);7-15,20,32H,2-6H2,1H3,(H,27,33)(H2,28,29,30,31);7-14,19,31H,3-6H2,1-2H3,(H2,27,28,29,30) |
| InChIKey | NDXOORFHGHUKRO-UHFFFAOYSA-N |
| XLogP | 21.82 |
| TPSA | 417.60 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 138 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1852.18 |
| LogP ≤ 5 | 21.82 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 24 |