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

C54H68FN13O7S2 — CID 138579243

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

2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 138579243) has the molecular formula C54H68FN13O7S2 and a molecular weight of 1094.35 g/mol. Its IUPAC name is 2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 138579243
• Molecular Formula: C54H68FN13O7S2
• Molecular Weight: 1094.35 g/mol
• Exact Mass: 1093.48
• IUPAC Name: 2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCC4CCN(c5ncc(OC[C@H]6CN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CCC[C@H]7c7nc(C(=O)c8ccc(F)cc8)cs7)CCO6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C54H68FN13O7S2/c1-33-25-67(28-48(69)68-15-7-8-45(68)52-61-44(31-76-52)49(70)37-9-11-38(55)12-10-37)39(22-56-33)26-65-18-19-73-41(27-65)30-74-40-23-57-53(58-24-40)66-16-13-36(14-17-66)29-75-46-21-43-42(20-47(46)77(71,72)54(4,5)6)51(60-32-59-43)62-50-34(2)35(3)63-64-50/h9-12,20-21,23-24,31-33,36,39,41,45,56H,7-8,13-19,22,25-30H2,1-6H3,(H2,59,60,62,63,64)/t33-,39-,41-,45+/m1/s1
• InChIKey: VHQJWXPWZXSBFW-ULDKTMMTSA-N
• XLogP: 6.30
• TPSA: 226.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.35
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone (CID 138579243) is 2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone is Cc1[nH]nc(Nc2ncnc3cc(OCC4CCN(c5ncc(OC[C@H]6CN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CCC[C@H]7c7nc(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-[[(2R)-2-[[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is VHQJWXPWZXSBFW-ULDKTMMTSA-N. The full InChI is InChI=1S/C54H68FN13O7S2/c1-33-25-67(28-48(69)68-15-7-8-45(68)52-61-44(31-76-52)49(70)37-9-11-38(55)12-10-37)39(22-56-33)26-65-18-19-73-41(27-65)30-74-40-23-57-53(58-24-40)66-16-13-36(14-17-66)29-75-46-21-43-42(20-47(46)77(71,72)54(4,5)6)51(60-32-59-43)62-50-34(2)35(3)63-64-50/h9-12,20-21,23-24,31-33,36,39,41,45,56H,7-8,13-19,22,25-30H2,1-6H3,(H2,59,60,62,63,64)/t33-,39-,41-,45+/m1/s1.

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

2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 1094.35 g/mol, XLogP of 6.30, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 138579243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).