1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one

C58H77FN14O7S — CID 138556873

About 1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one

1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one (PubChem CID 138556873) has the molecular formula C58H77FN14O7S and a molecular weight of 1133.41 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: 1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one
• PubChem CID: 138556873
• Molecular Formula: C58H77FN14O7S
• Molecular Weight: 1133.41 g/mol
• Exact Mass: 1132.58
• IUPAC Name: 1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(c5ncc(OCC6CN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8c7cc(Cc7ccc(F)cc7)c(=O)n8C)CCO6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C58H77FN14O7S/c1-37-30-72(33-51(74)73-35-58(7,8)52-48(73)24-41(55(75)68(52)9)23-40-11-13-42(59)14-12-40)43(27-60-37)31-70-20-22-78-45(32-70)34-80-44-28-61-56(62-29-44)71-18-16-69(17-19-71)15-10-21-79-49-26-47-46(25-50(49)81(76,77)57(4,5)6)54(64-36-63-47)65-53-38(2)39(3)66-67-53/h11-14,24-26,28-29,36-37,43,45,60H,10,15-23,27,30-35H2,1-9H3,(H2,63,64,65,66,67)/t37-,43-,45?/m1/s1
• InChIKey: ODVUSCLLLPFLPX-DBKAFZPVSA-N
• XLogP: 5.16
• TPSA: 221.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.41
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one?

The IUPAC name of 1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one (CID 138556873) is 1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one.

What is the SMILES notation for 1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one?

The canonical SMILES for 1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one is Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(c5ncc(OCC6CN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8c7cc(Cc7ccc(F)cc7)c(=O)n8C)CCO6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of 1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one?

The InChIKey is ODVUSCLLLPFLPX-DBKAFZPVSA-N. The full InChI is InChI=1S/C58H77FN14O7S/c1-37-30-72(33-51(74)73-35-58(7,8)52-48(73)24-41(55(75)68(52)9)23-40-11-13-42(59)14-12-40)43(27-60-37)31-70-20-22-78-45(32-70)34-80-44-28-61-56(62-29-44)71-18-16-69(17-19-71)15-10-21-79-49-26-47-46(25-50(49)81(76,77)57(4,5)6)54(64-36-63-47)65-53-38(2)39(3)66-67-53/h11-14,24-26,28-29,36-37,43,45,60H,10,15-23,27,30-35H2,1-9H3,(H2,63,64,65,66,67)/t37-,43-,45?/m1/s1.

What are the key properties of 1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one?

1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one has a molecular weight of 1133.41 g/mol, XLogP of 5.16, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2R,5R)-2-[[2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 138556873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).