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

C59H78FN15O6S — CID 138556886

About 1-[2-[(2R,5R)-2-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-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-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-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 138556886) has the molecular formula C59H78FN15O6S and a molecular weight of 1144.44 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-2-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-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-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-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: 138556886
• Molecular Formula: C59H78FN15O6S
• Molecular Weight: 1144.44 g/mol
• Exact Mass: 1143.60
• IUPAC Name: 1-[2-[(2R,5R)-2-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-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(C(=O)c5cnc(N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8c7cc(Cc7ccc(F)cc7)c(=O)n8C)C(C)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C59H78FN15O6S/c1-37-31-74(34-52(76)75-35-59(8,9)53-48(75)25-42(56(77)69(53)10)24-41-12-14-43(60)15-13-41)44(28-61-37)33-72-21-22-73(32-38(72)2)51-30-62-47(29-63-51)57(78)71-19-17-70(18-20-71)16-11-23-81-49-27-46-45(26-50(49)82(79,80)58(5,6)7)55(65-36-64-46)66-54-39(3)40(4)67-68-54/h12-15,25-27,29-30,36-38,44,61H,11,16-24,28,31-35H2,1-10H3,(H2,64,65,66,67,68)/t37-,38?,44-/m1/s1
• InChIKey: XOMCNLRCHPKPBX-DEXACAJWSA-N
• XLogP: 5.23
• TPSA: 223.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.44
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-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-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one (CID 138556886) is 1-[2-[(2R,5R)-2-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-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-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-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-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-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(C(=O)c5cnc(N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8c7cc(Cc7ccc(F)cc7)c(=O)n8C)C(C)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of 1-[2-[(2R,5R)-2-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-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 XOMCNLRCHPKPBX-DEXACAJWSA-N. The full InChI is InChI=1S/C59H78FN15O6S/c1-37-31-74(34-52(76)75-35-59(8,9)53-48(75)25-42(56(77)69(53)10)24-41-12-14-43(60)15-13-41)44(28-61-37)33-72-21-22-73(32-38(72)2)51-30-62-47(29-63-51)57(78)71-19-17-70(18-20-71)16-11-23-81-49-27-46-45(26-50(49)82(79,80)58(5,6)7)55(65-36-64-46)66-54-39(3)40(4)67-68-54/h12-15,25-27,29-30,36-38,44,61H,11,16-24,28,31-35H2,1-10H3,(H2,64,65,66,67,68)/t37-,38?,44-/m1/s1.

What are the key properties of 1-[2-[(2R,5R)-2-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-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-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-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 1144.44 g/mol, XLogP of 5.23, 16 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-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-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 138556886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).