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

C54H68FN13O6S2 — CID 138556844

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

2-[(2R,5R)-2-[[4-[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 138556844) has the molecular formula C54H68FN13O6S2 and a molecular weight of 1078.35 g/mol. Its IUPAC name is 2-[(2R,5R)-2-[[4-[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-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-[[4-[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 138556844
• Molecular Formula: C54H68FN13O6S2
• Molecular Weight: 1078.35 g/mol
• Exact Mass: 1077.48
• IUPAC Name: 2-[(2R,5R)-2-[[4-[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-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(OCC4CCN(c5ncc(OC6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CCCC7c7nc(C(=O)c8ccc(F)cc8)cs7)CC6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C54H68FN13O6S2/c1-33-27-67(29-48(69)68-17-7-8-45(68)52-61-44(31-75-52)49(70)37-9-11-38(55)12-10-37)39(24-56-33)28-65-18-15-40(16-19-65)74-41-25-57-53(58-26-41)66-20-13-36(14-21-66)30-73-46-23-43-42(22-47(46)76(71,72)54(4,5)6)51(60-32-59-43)62-50-34(2)35(3)63-64-50/h9-12,22-23,25-26,31-33,36,39-40,45,56H,7-8,13-21,24,27-30H2,1-6H3,(H2,59,60,62,63,64)/t33-,39-,45?/m1/s1
• InChIKey: IHPYDDPJZSZPBQ-RHCZTXIYSA-N
• XLogP: 7.07
• TPSA: 216.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.35
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-2-[[4-[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-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-[[4-[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone (CID 138556844) is 2-[(2R,5R)-2-[[4-[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-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-[[4-[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-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-[[4-[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-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(OCC4CCN(c5ncc(OC6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CCCC7c7nc(C(=O)c8ccc(F)cc8)cs7)CC6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

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

The InChIKey is IHPYDDPJZSZPBQ-RHCZTXIYSA-N. The full InChI is InChI=1S/C54H68FN13O6S2/c1-33-27-67(29-48(69)68-17-7-8-45(68)52-61-44(31-75-52)49(70)37-9-11-38(55)12-10-37)39(24-56-33)28-65-18-15-40(16-19-65)74-41-25-57-53(58-26-41)66-20-13-36(14-21-66)30-73-46-23-43-42(22-47(46)76(71,72)54(4,5)6)51(60-32-59-43)62-50-34(2)35(3)63-64-50/h9-12,22-23,25-26,31-33,36,39-40,45,56H,7-8,13-21,24,27-30H2,1-6H3,(H2,59,60,62,63,64)/t33-,39-,45?/m1/s1.

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

2-[(2R,5R)-2-[[4-[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-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 1078.35 g/mol, XLogP of 7.07, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R)-2-[[4-[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-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 138556844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).