C65H71Cl4N25O4S5 — CID 159169021
N-(2-aminoethyl)-3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide;2-[5-(aminomethyl)thiophen-2-yl]-5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-cyclopropylthiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carbonitrile;molecular hydrogen (PubChem CID 159169021) has the molecular formula C65H71Cl4N25O4S5 and a molecular weight of 1568.60 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide;2-[5-(aminomethyl)thiophen-2-yl]-5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-cyclopropylthiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carbonitrile;molecular hydrogen.
| Compound Name | N-(2-aminoethyl)-3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide;2-[5-(aminomethyl)thiophen-2-yl]-5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-cyclopropylthiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carbonitrile;molecular hydrogen |
|---|---|
| PubChem CID | 159169021 |
| Molecular Formula | C65H71Cl4N25O4S5 |
| Molecular Weight | 1568.60 g/mol |
| Exact Mass | 1565.35 |
| IUPAC Name | N-(2-aminoethyl)-3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide;2-[5-(aminomethyl)thiophen-2-yl]-5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-cyclopropylthiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carbonitrile;molecular hydrogen |
| SMILES | N#Cc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.NCCNS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1.NCc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.O=S(=O)(NC1CC1)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C18H20ClN7O2S.C17H17ClN6O2S2.C15H15ClN6S.C15H11ClN6S.4H2/c19-14-10-21-17(12-2-1-3-13(8-12)29(27,28)22-7-6-20)24-18(14)23-16-9-15(25-26-16)11-4-5-11;18-11-8-19-17(13-5-6-15(27-13)28(25,26)24-10-3-4-10)21-16(11)20-14-7-12(22-23-14)9-1-2-9;2*16-10-7-18-15(12-4-3-9(6-17)23-12)20-14(10)19-13-5-11(21-22-13)8-1-2-8;;;;/h1-3,8-11,22H,4-7,20H2,(H2,21,23,24,25,26);5-10,24H,1-4H2,(H2,19,20,21,22,23);3-5,7-8H,1-2,6,17H2,(H2,18,19,20,21,22);3-5,7-8H,1-2H2,(H2,18,19,20,21,22);4*1H |
| InChIKey | KLLGVOGDJPZBNV-UHFFFAOYSA-N |
| XLogP | 14.74 |
| TPSA | 434.13 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 103 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1568.60 |
| LogP ≤ 5 | 14.74 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 26 |