C75H85F2N21O10 — CID 159938874
3-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[(3,3-difluorocyclobutyl)methyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 159938874) has the molecular formula C75H85F2N21O10 and a molecular weight of 1478.64 g/mol. Its IUPAC name is 3-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[(3,3-difluorocyclobutyl)methyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.
| Compound Name | 3-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[(3,3-difluorocyclobutyl)methyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea |
|---|---|
| PubChem CID | 159938874 |
| Molecular Formula | C75H85F2N21O10 |
| Molecular Weight | 1478.64 g/mol |
| Exact Mass | 1477.68 |
| IUPAC Name | 3-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[(3,3-difluorocyclobutyl)methyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea |
| SMILES | CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CC4CC(F)(F)C4)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1.COCC1(Cc2cc(NC(=O)N(C)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)CC1 |
| InChI | InChI=1S/C26H31N7O4.C25H27F2N7O3.C24H27N7O3/c1-31-8-9-33(24(35)15-31)14-18-4-5-23(29-21(18)16-34)32(2)25(36)30-22-10-19(20(12-27)13-28-22)11-26(6-7-26)17-37-3;1-32-5-6-34(23(36)14-32)13-17-3-4-22(30-20(17)15-35)33(2)24(37)31-21-8-18(19(11-28)12-29-21)7-16-9-25(26,27)10-16;1-29-7-8-31(23(33)14-29)13-17-5-6-22(27-20(17)15-32)30(2)24(34)28-21-10-18(9-16-3-4-16)19(11-25)12-26-21/h4-5,10,13,16H,6-9,11,14-15,17H2,1-3H3,(H,28,30,36);3-4,8,12,15-16H,5-7,9-10,13-14H2,1-2H3,(H,29,31,37);5-6,10,12,15-16H,3-4,7-9,13-14H2,1-2H3,(H,26,28,34) |
| InChIKey | OAPOXELWHHHAPA-UHFFFAOYSA-N |
| XLogP | 6.82 |
| TPSA | 376.82 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 108 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1478.64 |
| LogP ≤ 5 | 6.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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