A1BJT
Summary
| Name: | (1R)-1-{1-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopropyl}-2-methoxyethan-1-ol |
| Formula: | C16 H17 Br N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 377.236 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R)-1-{1-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopropyl}-2-methoxyethan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R})-1-[1-[(7-bromanyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]cyclopropyl]-2-methoxy-ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COCC(O)C1(CC1)Nc1ncnc2[NH]c3cc(Br)ccc3c12 |
| InChI | InChI | 1.06 | InChI=1S/C16H17BrN4O2/c1-23-7-12(22)16(4-5-16)21-15-13-10-3-2-9(17)6-11(10)20-14(13)18-8-19-15/h2-3,6,8,12,22H,4-5,7H2,1H3,(H2,18,19,20,21)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | IUSJHXBVIWYIRL-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@H](O)C1(CC1)Nc2ncnc3[nH]c4cc(Br)ccc4c23 |
| SMILES | CACTVS | 3.385 | COC[CH](O)C1(CC1)Nc2ncnc3[nH]c4cc(Br)ccc4c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COC[C@@H](C1(CC1)Nc2c3c4ccc(cc4[nH]c3ncn2)Br)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COCC(C1(CC1)Nc2c3c4ccc(cc4[nH]c3ncn2)Br)O |
