1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one

C59H78FN13O7S — CID 158552402

About 1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one

1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 158552402) has the molecular formula C59H78FN13O7S and a molecular weight of 1132.42 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: 1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
• PubChem CID: 158552402
• Molecular Formula: C59H78FN13O7S
• Molecular Weight: 1132.42 g/mol
• Exact Mass: 1131.59
• IUPAC Name: 1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[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)c8[nH]c(=O)c(Cc9ccc(F)cc9)cc87)[C@H](C)CO6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)CN1
• InChI: InChI=1S/C59H78FN13O7S/c1-37-29-72(32-53(74)73-35-59(8,9)54-50(73)22-42(56(75)68-54)21-41-11-13-43(60)14-12-41)44(25-61-37)30-71-31-46(79-33-38(71)2)34-80-45-26-63-57(64-27-45)70-18-16-69(17-19-70)15-10-20-78-51-24-48-47(23-52(51)81(76,77)58(5,6)7)55(66-36-65-48)67-49-28-62-40(4)39(49)3/h11-14,22-24,26-27,36-38,44,46,61-62H,10,15-21,25,28-35H2,1-9H3,(H,68,75)/b67-49-/t37-,38-,44-,46-/m1/s1
• InChIKey: QVQDTRZSSIKLHC-SEXJUEKCSA-N
• XLogP: 5.43
• TPSA: 215.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.42
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?

The IUPAC name of 1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (CID 158552402) is 1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one.

What is the SMILES notation for 1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?

The canonical SMILES for 1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[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)c8[nH]c(=O)c(Cc9ccc(F)cc9)cc87)[C@H](C)CO6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)CN1.

What is the InChIKey of 1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?

The InChIKey is QVQDTRZSSIKLHC-SEXJUEKCSA-N. The full InChI is InChI=1S/C59H78FN13O7S/c1-37-29-72(32-53(74)73-35-59(8,9)54-50(73)22-42(56(75)68-54)21-41-11-13-43(60)14-12-41)44(25-61-37)30-71-31-46(79-33-38(71)2)34-80-45-26-63-57(64-27-45)70-18-16-69(17-19-70)15-10-20-78-51-24-48-47(23-52(51)81(76,77)58(5,6)7)55(66-36-65-48)67-49-28-62-40(4)39(49)3/h11-14,22-24,26-27,36-38,44,46,61-62H,10,15-21,25,28-35H2,1-9H3,(H,68,75)/b67-49-/t37-,38-,44-,46-/m1/s1.

What are the key properties of 1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?

1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 1132.42 g/mol, XLogP of 5.43, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2R,5R)-2-[[(2R,5R)-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]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 158552402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).