2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone

C59H77FN14O5S — CID 138556835

About 2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone

2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone (PubChem CID 138556835) has the molecular formula C59H77FN14O5S and a molecular weight of 1113.42 g/mol. Its IUPAC name is 2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
• PubChem CID: 138556835
• Molecular Formula: C59H77FN14O5S
• Molecular Weight: 1113.42 g/mol
• Exact Mass: 1112.59
• IUPAC Name: 2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCCCC4CCN(c5ncc(C(=O)N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8ncc(Cc9ccc(F)cc9)cc87)C(C)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C59H77FN14O5S/c1-37-31-73(34-52(75)74-35-59(8,9)53-49(74)24-43(27-62-53)23-42-12-14-45(60)15-13-42)46(30-61-37)33-71-20-21-72(32-38(71)2)56(76)44-28-63-57(64-29-44)70-18-16-41(17-19-70)11-10-22-79-50-26-48-47(25-51(50)80(77,78)58(5,6)7)55(66-36-65-48)67-54-39(3)40(4)68-69-54/h12-15,24-29,36-38,41,46,61H,10-11,16-23,30-35H2,1-9H3,(H2,65,66,67,68,69)/t37-,38?,46-/m1/s1
• InChIKey: RAWRRKXSMWNAOK-DLQRQFDDSA-N
• XLogP: 7.41
• TPSA: 210.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.42
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?

The IUPAC name of 2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone (CID 138556835) is 2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone.

What is the SMILES notation for 2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?

The canonical SMILES for 2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone is Cc1[nH]nc(Nc2ncnc3cc(OCCCC4CCN(c5ncc(C(=O)N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8ncc(Cc9ccc(F)cc9)cc87)C(C)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of 2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?

The InChIKey is RAWRRKXSMWNAOK-DLQRQFDDSA-N. The full InChI is InChI=1S/C59H77FN14O5S/c1-37-31-73(34-52(75)74-35-59(8,9)53-49(74)24-43(27-62-53)23-42-12-14-45(60)15-13-42)46(30-61-37)33-71-20-21-72(32-38(71)2)56(76)44-28-63-57(64-29-44)70-18-16-41(17-19-70)11-10-22-79-50-26-48-47(25-51(50)80(77,78)58(5,6)7)55(66-36-65-48)67-54-39(3)40(4)68-69-54/h12-15,24-29,36-38,41,46,61H,10-11,16-23,30-35H2,1-9H3,(H2,65,66,67,68,69)/t37-,38?,46-/m1/s1.

What are the key properties of 2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?

2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone has a molecular weight of 1113.42 g/mol, XLogP of 7.41, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 138556835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).