1-[2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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

C59H78FN13O7S — CID 158657669

About 1-[2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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 158657669) has the molecular formula C59H78FN13O7S and a molecular weight of 1132.42 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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: 158657669
• Molecular Formula: C59H78FN13O7S
• Molecular Weight: 1132.42 g/mol
• Exact Mass: 1131.59
• IUPAC Name: 1-[2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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=C(C)/C(=N\c2ncnc3cc(OCCCN4CCN(c5ncc(OC[C@H]6CN(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)CN1
• InChI: InChI=1S/C59H78FN13O7S/c1-38-31-72(34-53(74)73-36-59(7,8)54-50(73)24-42(56(75)68(54)9)23-41-11-13-43(60)14-12-41)44(27-61-38)32-70-20-22-78-46(33-70)35-80-45-28-63-57(64-29-45)71-18-16-69(17-19-71)15-10-21-79-51-26-48-47(25-52(51)81(76,77)58(4,5)6)55(66-37-65-48)67-49-30-62-40(3)39(49)2/h11-14,24-26,28-29,37-38,44,46,61-62H,10,15-23,27,30-36H2,1-9H3/b67-49-/t38-,44-,46-/m1/s1
• InChIKey: VBWQJKPLGQBTGM-COEXBLKUSA-N
• XLogP: 5.05
• TPSA: 205.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.42
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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 158657669) is 1-[2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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=C(C)/C(=N\c2ncnc3cc(OCCCN4CCN(c5ncc(OC[C@H]6CN(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)CN1.

What is the InChIKey of 1-[2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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 VBWQJKPLGQBTGM-COEXBLKUSA-N. The full InChI is InChI=1S/C59H78FN13O7S/c1-38-31-72(34-53(74)73-36-59(7,8)54-50(73)24-42(56(75)68(54)9)23-41-11-13-43(60)14-12-41)44(27-61-38)32-70-20-22-78-46(33-70)35-80-45-28-63-57(64-29-45)71-18-16-69(17-19-71)15-10-21-79-51-26-48-47(25-52(51)81(76,77)58(4,5)6)55(66-37-65-48)67-49-30-62-40(3)39(49)2/h11-14,24-26,28-29,37-38,44,46,61-62H,10,15-23,27,30-36H2,1-9H3/b67-49-/t38-,44-,46-/m1/s1.

What are the key properties of 1-[2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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 1132.42 g/mol, XLogP of 5.05, 17 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)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 158657669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).