2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone

C54H69FN14O7S2 — CID 138556832

About 2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone

2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 138556832) has the molecular formula C54H69FN14O7S2 and a molecular weight of 1109.37 g/mol. Its IUPAC name is 2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 138556832
• Molecular Formula: C54H69FN14O7S2
• Molecular Weight: 1109.37 g/mol
• Exact Mass: 1108.49
• IUPAC Name: 2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCCN4CCN(c5ncc(OCC6CN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CCCC7c7nc(C(=O)c8ccc(F)cc8)cs7)CCO6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C54H69FN14O7S2/c1-34-27-68(30-48(70)69-13-7-8-45(69)52-61-44(32-77-52)49(71)37-9-11-38(55)12-10-37)39(24-56-34)28-66-19-20-74-41(29-66)31-76-40-25-57-53(58-26-40)67-16-14-65(15-17-67)18-21-75-46-23-43-42(22-47(46)78(72,73)54(4,5)6)51(60-33-59-43)62-50-35(2)36(3)63-64-50/h9-12,22-23,25-26,32-34,39,41,45,56H,7-8,13-21,24,27-31H2,1-6H3,(H2,59,60,62,63,64)/t34-,39-,41?,45?/m1/s1
• InChIKey: AANACDZZONVWQY-WWHZFHIPSA-N
• XLogP: 5.21
• TPSA: 229.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.37
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone (CID 138556832) is 2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone is Cc1[nH]nc(Nc2ncnc3cc(OCCN4CCN(c5ncc(OCC6CN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CCCC7c7nc(C(=O)c8ccc(F)cc8)cs7)CCO6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of 2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is AANACDZZONVWQY-WWHZFHIPSA-N. The full InChI is InChI=1S/C54H69FN14O7S2/c1-34-27-68(30-48(70)69-13-7-8-45(69)52-61-44(32-77-52)49(71)37-9-11-38(55)12-10-37)39(24-56-34)28-66-19-20-74-41(29-66)31-76-40-25-57-53(58-26-40)67-16-14-65(15-17-67)18-21-75-46-23-43-42(22-47(46)78(72,73)54(4,5)6)51(60-33-59-43)62-50-35(2)36(3)63-64-50/h9-12,22-23,25-26,32-34,39,41,45,56H,7-8,13-21,24,27-31H2,1-6H3,(H2,59,60,62,63,64)/t34-,39-,41?,45?/m1/s1.

What are the key properties of 2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone?

2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 1109.37 g/mol, XLogP of 5.21, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 138556832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).