C64H63Cl4N23O4S4 — CID 159089675
2-[5-(aminomethyl)thiophen-2-yl]-5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzoic acid;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 159089675) has the molecular formula C64H63Cl4N23O4S4 and a molecular weight of 1488.44 g/mol. Its IUPAC name is 2-[5-(aminomethyl)thiophen-2-yl]-5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzoic acid;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 | 2-[5-(aminomethyl)thiophen-2-yl]-5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzoic acid;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 | 159089675 |
| Molecular Formula | C64H63Cl4N23O4S4 |
| Molecular Weight | 1488.44 g/mol |
| Exact Mass | 1485.31 |
| IUPAC Name | 2-[5-(aminomethyl)thiophen-2-yl]-5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzoic acid;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.NCc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.O=C(O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1.O=S(=O)(NC1CC1)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C17H17ClN6O2S2.C17H14ClN5O2.C15H15ClN6S.C15H11ClN6S.3H2/c18-11-8-19-17(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;18-12-8-19-15(10-2-1-3-11(6-10)17(24)25)21-16(12)20-14-7-13(22-23-14)9-4-5-9;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;;;/h5-10,24H,1-4H2,(H2,19,20,21,22,23);1-3,6-9H,4-5H2,(H,24,25)(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);3*1H |
| InChIKey | KBWYPSUXJRYTIA-UHFFFAOYSA-N |
| XLogP | 15.96 |
| TPSA | 399.24 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 99 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1488.44 |
| LogP ≤ 5 | 15.96 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 24 |