C102H99Cl2F3N36OS — CID 161119871
(2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine (PubChem CID 161119871) has the molecular formula C102H99Cl2F3N36OS and a molecular weight of 2005.13 g/mol. Its IUPAC name is (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine.
| Compound Name | (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine |
|---|---|
| PubChem CID | 161119871 |
| Molecular Formula | C102H99Cl2F3N36OS |
| Molecular Weight | 2005.13 g/mol |
| Exact Mass | 2002.79 |
| IUPAC Name | (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine |
| SMILES | CN1CCC(n2cnc3c(NCc4ccccc4)nc(F)nc32)C1.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1ccc2c(NCc3ccccc3)nc(N[C@H](CO)c3ccccc3)nc21.Cn1cnc2c(NCc3ccccc3)nc(Cl)nc21.Cn1cnc2c(SCc3ccccc3)nc(F)nc21.Fc1nc(NCc2ccccc2)c2[nH]cnc2n1.Nc1nc(NCc2ccccc2)c2[nH]cnc2n1 |
| InChI | InChI=1S/C22H23N5O.C17H19FN6.2C13H12ClN5.C13H11FN4S.C12H10FN5.C12H12N6/c1-27-13-12-18-20(23-14-16-8-4-2-5-9-16)25-22(26-21(18)27)24-19(15-28)17-10-6-3-7-11-17;1-23-8-7-13(10-23)24-11-20-14-15(21-17(18)22-16(14)24)19-9-12-5-3-2-4-6-12;1-19-8-16-10-11(17-13(14)18-12(10)19)15-7-9-5-3-2-4-6-9;1-19-8-10-11(16-13(14)17-12(10)18-19)15-7-9-5-3-2-4-6-9;1-18-8-15-10-11(18)16-13(14)17-12(10)19-7-9-5-3-2-4-6-9;2*13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h2-13,19,28H,14-15H2,1H3,(H2,23,24,25,26);2-6,11,13H,7-10H2,1H3,(H,19,21,22);2-6,8H,7H2,1H3,(H,15,17,18);2-6,8H,7H2,1H3,(H,15,16,17,18);2-6,8H,7H2,1H3;1-5,7H,6H2,(H2,14,15,16,17,18);1-5,7H,6H2,(H4,13,14,15,16,17,18)/t19-;;;;;;/m1....../s1 |
| InChIKey | UKUPWMDKKMWJKP-JHBGECILSA-N |
| XLogP | 17.88 |
| TPSA | 447.73 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 145 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2005.13 |
| LogP ≤ 5 | 17.88 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 36 |