1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone

C88H95ClN28O9S2 — CID 161008704

IUPAC1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone
SMILESCSc1ncc(Cl)c(C(=O)Cc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)n1.Cc1cc(C)c(C(=O)Nc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(=O)[nH]1.O=C(Cc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)C1CCNCC1.O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1cn2ccsc2n1
InChIInChI=1S/C23H25N7O3.C22H22ClN7O2S.C22H28N6O2.C21H20N8O2S/c1-13-9-14(2)25-22(31)19(13)23(32)28-18-11-24-29-20(18)21-26-16-4-3-15(10-17(16)27-21)12-30-5-7-33-8-6-30;1-33-22-24-11-15(23)20(28-22)18(31)9-14-10-25-29-19(14)21-26-16-3-2-13(8-17(16)27-21)12-30-4-6-32-7-5-30;29-20(16-3-5-23-6-4-16)12-17-13-24-27-21(17)22-25-18-2-1-15(11-19(18)26-22)14-28-7-9-30-10-8-28;30-20(17-12-29-5-8-32-21(29)26-17)25-16-10-22-27-18(16)19-23-14-2-1-13(9-15(14)24-19)11-28-3-6-31-7-4-28/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,29)(H,25,31)(H,26,27)(H,28,32);2-3,8,10-11H,4-7,9,12H2,1H3,(H,25,29)(H,26,27);1-2,11,13,16,23H,3-10,12,14H2,(H,24,27)(H,25,26);1-2,5,8-10,12H,3-4,6-7,11H2,(H,22,27)(H,23,24)(H,25,30)
InChIKeyTWVQVUPIQQZRNQ-UHFFFAOYSA-N
MW1788.50 g/mol
LogP10.36
Rot. Bonds23

About 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone

1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone (PubChem CID 161008704) has the molecular formula C88H95ClN28O9S2 and a molecular weight of 1788.50 g/mol. Its IUPAC name is 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone
PubChem CID161008704
Molecular FormulaC88H95ClN28O9S2
Molecular Weight1788.50 g/mol
Exact Mass1786.70
IUPAC Name1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone
SMILESCSc1ncc(Cl)c(C(=O)Cc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)n1.Cc1cc(C)c(C(=O)Nc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(=O)[nH]1.O=C(Cc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)C1CCNCC1.O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1cn2ccsc2n1
InChIInChI=1S/C23H25N7O3.C22H22ClN7O2S.C22H28N6O2.C21H20N8O2S/c1-13-9-14(2)25-22(31)19(13)23(32)28-18-11-24-29-20(18)21-26-16-4-3-15(10-17(16)27-21)12-30-5-7-33-8-6-30;1-33-22-24-11-15(23)20(28-22)18(31)9-14-10-25-29-19(14)21-26-16-3-2-13(8-17(16)27-21)12-30-4-6-32-7-5-30;29-20(16-3-5-23-6-4-16)12-17-13-24-27-21(17)22-25-18-2-1-15(11-19(18)26-22)14-28-7-9-30-10-8-28;30-20(17-12-29-5-8-32-21(29)26-17)25-16-10-22-27-18(16)19-23-14-2-1-13(9-15(14)24-19)11-28-3-6-31-7-4-28/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,29)(H,25,31)(H,26,27)(H,28,32);2-3,8,10-11H,4-7,9,12H2,1H3,(H,25,29)(H,26,27);1-2,11,13,16,23H,3-10,12,14H2,(H,24,27)(H,25,26);1-2,5,8-10,12H,3-4,6-7,11H2,(H,22,27)(H,23,24)(H,25,30)
InChIKeyTWVQVUPIQQZRNQ-UHFFFAOYSA-N
XLogP10.36
TPSA459.63 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms128
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001788.50
LogP ≤ 510.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Analyze 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone?
The IUPAC name of 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone (CID 161008704) is 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone.
What is the SMILES notation for 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone?
The canonical SMILES for 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone is CSc1ncc(Cl)c(C(=O)Cc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)n1.Cc1cc(C)c(C(=O)Nc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(=O)[nH]1.O=C(Cc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)C1CCNCC1.O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1cn2ccsc2n1.
What is the InChIKey of 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone?
The InChIKey is TWVQVUPIQQZRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3.C22H22ClN7O2S.C22H28N6O2.C21H20N8O2S/c1-13-9-14(2)25-22(31)19(13)23(32)28-18-11-24-29-20(18)21-26-16-4-3-15(10-17(16)27-21)12-30-5-7-33-8-6-30;1-33-22-24-11-15(23)20(28-22)18(31)9-14-10-25-29-19(14)21-26-16-3-2-13(8-17(16)27-21)12-30-4-6-32-7-5-30;29-20(16-3-5-23-6-4-16)12-17-13-24-27-21(17)22-25-18-2-1-15(11-19(18)26-22)14-28-7-9-30-10-8-28;30-20(17-12-29-5-8-32-21(29)26-17)25-16-10-22-27-18(16)19-23-14-2-1-13(9-15(14)24-19)11-28-3-6-31-7-4-28/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,29)(H,25,31)(H,26,27)(H,28,32);2-3,8,10-11H,4-7,9,12H2,1H3,(H,25,29)(H,26,27);1-2,11,13,16,23H,3-10,12,14H2,(H,24,27)(H,25,26);1-2,5,8-10,12H,3-4,6-7,11H2,(H,22,27)(H,23,24)(H,25,30).
What are the key properties of 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone?
1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone has a molecular weight of 1788.50 g/mol, XLogP of 10.36, 23 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone is sourced from PubChem (CID 161008704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).