6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]-2-[2-[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]ethyl]-3H-isoindol-1-one

C58H71FN12O6S — CID 155115150

About 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]-2-[2-[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]ethyl]-3H-isoindol-1-one

6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]-2-[2-[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]ethyl]-3H-isoindol-1-one (PubChem CID 155115150) has the molecular formula C58H71FN12O6S and a molecular weight of 1083.35 g/mol. Its IUPAC name is 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]-2-[2-[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]ethyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]-2-[2-[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]ethyl]-3H-isoindol-1-one
• PubChem CID: 155115150
• Molecular Formula: C58H71FN12O6S
• Molecular Weight: 1083.35 g/mol
• Exact Mass: 1082.53
• IUPAC Name: 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]-2-[2-[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]ethyl]-3H-isoindol-1-one
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(C(=O)c5ccc6c(c5)C(=O)N(CC[C@@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c7ncc(Cc8ccc(F)cc8)cc75)C6)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C58H71FN12O6S/c1-36-31-70(33-51(72)71-34-58(7,8)52-48(71)25-40(29-61-52)24-39-10-14-43(59)15-11-39)44(30-60-36)16-18-69-32-42-13-12-41(26-45(42)56(69)74)55(73)68-21-19-67(20-22-68)17-9-23-77-49-28-47-46(27-50(49)78(75,76)57(4,5)6)54(63-35-62-47)64-53-37(2)38(3)65-66-53/h10-15,25-29,35-36,44,60H,9,16-24,30-34H2,1-8H3,(H2,62,63,64,65,66)/t36-,44-/m1/s1
• InChIKey: NQUAAPURHGMCHI-CAZXVXRPSA-N
• XLogP: 6.97
• TPSA: 202.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.35
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]-2-[2-[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]ethyl]-3H-isoindol-1-one (CID 155115150) is 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]-2-[2-[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]ethyl]-3H-isoindol-1-one.

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

The canonical SMILES for 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]-2-[2-[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]ethyl]-3H-isoindol-1-one is Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(C(=O)c5ccc6c(c5)C(=O)N(CC[C@@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c7ncc(Cc8ccc(F)cc8)cc75)C6)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

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

The InChIKey is NQUAAPURHGMCHI-CAZXVXRPSA-N. The full InChI is InChI=1S/C58H71FN12O6S/c1-36-31-70(33-51(72)71-34-58(7,8)52-48(71)25-40(29-61-52)24-39-10-14-43(59)15-11-39)44(30-60-36)16-18-69-32-42-13-12-41(26-45(42)56(69)74)55(73)68-21-19-67(20-22-68)17-9-23-77-49-28-47-46(27-50(49)78(75,76)57(4,5)6)54(63-35-62-47)64-53-37(2)38(3)65-66-53/h10-15,25-29,35-36,44,60H,9,16-24,30-34H2,1-8H3,(H2,62,63,64,65,66)/t36-,44-/m1/s1.

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

6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]-2-[2-[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]ethyl]-3H-isoindol-1-one has a molecular weight of 1083.35 g/mol, XLogP of 6.97, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]-2-[2-[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 155115150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).