KSK
概要
表記: | 7-[(2-amino-2-methylpropyl)amino]-5-cyclopropyl-2-[(3,5-dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
組成式: | C22 H29 N7 O3 |
電荷: | 0 |
化学式量: | 439.511 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
OpenEye OEToolkits | 1.6.1 | 7-[(2-azanyl-2-methyl-propyl)amino]-5-cyclopropyl-2-[(3,5-dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES_CANONICAL | CACTVS | 3.352 | COc1cc(Nc2nn3c(NCC(C)(C)N)cc(nc3c2C(N)=O)C4CC4)cc(OC)c1 |
SMILES | CACTVS | 3.352 | COc1cc(Nc2nn3c(NCC(C)(C)N)cc(nc3c2C(N)=O)C4CC4)cc(OC)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(CNc1cc(nc2n1nc(c2C(=O)N)Nc3cc(cc(c3)OC)OC)C4CC4)N |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(CNc1cc(nc2n1nc(c2C(=O)N)Nc3cc(cc(c3)OC)OC)C4CC4)N |
InChI | InChI | 1.03 | InChI=1S/C22H29N7O3/c1-22(2,24)11-25-17-10-16(12-5-6-12)27-21-18(19(23)30)20(28-29(17)21)26-13-7-14(31-3)9-15(8-13)32-4/h7-10,12,25H,5-6,11,24H2,1-4H3,(H2,23,30)(H,26,28) |
InChIKey | InChI | 1.03 | XNYWWKRLFGHJRZ-UHFFFAOYSA-N |