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-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one

C58H76FN13O7S — CID 153213960

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-dimethyl-2,4-dihydropyrrolo[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-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 153213960) has the molecular formula C58H76FN13O7S and a molecular weight of 1118.39 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-dimethyl-2,4-dihydropyrrolo[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-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
• PubChem CID: 153213960
• Molecular Formula: C58H76FN13O7S
• Molecular Weight: 1118.39 g/mol
• Exact Mass: 1117.57
• 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-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)CCO6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)CN1
• InChI: InChI=1S/C58H76FN13O7S/c1-37-30-71(33-52(73)72-35-58(7,8)53-49(72)23-41(55(74)67-53)22-40-10-12-42(59)13-11-40)43(26-60-37)31-69-19-21-77-45(32-69)34-79-44-27-62-56(63-28-44)70-17-15-68(16-18-70)14-9-20-78-50-25-47-46(24-51(50)80(75,76)57(4,5)6)54(65-36-64-47)66-48-29-61-39(3)38(48)2/h10-13,23-25,27-28,36-37,43,45,60-61H,9,14-22,26,29-35H2,1-8H3,(H,67,74)/b66-48-/t37-,43-,45-/m1/s1
• InChIKey: GJJVEEBNSRTRQW-MQYLWVPESA-N
• XLogP: 5.04
• TPSA: 215.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.39
LogP ≤ 5	5.04
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)-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-dimethyl-2,4-dihydropyrrolo[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-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (CID 153213960) 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-dimethyl-2,4-dihydropyrrolo[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-dimethyl-2,4-dihydropyrrolo[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-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)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-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?

The InChIKey is GJJVEEBNSRTRQW-MQYLWVPESA-N. The full InChI is InChI=1S/C58H76FN13O7S/c1-37-30-71(33-52(73)72-35-58(7,8)53-49(72)23-41(55(74)67-53)22-40-10-12-42(59)13-11-40)43(26-60-37)31-69-19-21-77-45(32-69)34-79-44-27-62-56(63-28-44)70-17-15-68(16-18-70)14-9-20-78-50-25-47-46(24-51(50)80(75,76)57(4,5)6)54(65-36-64-47)66-48-29-61-39(3)38(48)2/h10-13,23-25,27-28,36-37,43,45,60-61H,9,14-22,26,29-35H2,1-8H3,(H,67,74)/b66-48-/t37-,43-,45-/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-dimethyl-2,4-dihydropyrrolo[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-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 1118.39 g/mol, XLogP of 5.04, 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)-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-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 153213960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).