tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

C63H84FN15O7S — CID 138556922

About tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 138556922) has the molecular formula C63H84FN15O7S and a molecular weight of 1214.53 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 138556922
• Molecular Formula: C63H84FN15O7S
• Molecular Weight: 1214.53 g/mol
• Exact Mass: 1213.64
• IUPAC Name: tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(c5cnc(C(=O)N6CCN(C[C@H]7CN(C(=O)OC(C)(C)C)[C@H](C)CN7CC(=O)N7CC(C)(C)c8ncc(Cc9ccc(F)cc9)cc87)[C@H](C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C63H84FN15O7S/c1-40-33-76(24-23-75(40)35-48-36-78(60(82)86-61(5,6)7)41(2)34-77(48)37-54(80)79-38-63(11,12)55-51(79)27-45(30-65-55)26-44-14-16-46(64)17-15-44)59(81)58-66-31-47(32-67-58)74-21-19-73(20-22-74)18-13-25-85-52-29-50-49(28-53(52)87(83,84)62(8,9)10)57(69-39-68-50)70-56-42(3)43(4)71-72-56/h14-17,27-32,39-41,48H,13,18-26,33-38H2,1-12H3,(H2,68,69,70,71,72)/t40-,41-,48+/m1/s1
• InChIKey: TZVWXMJVCXTWJW-MUQVITBXSA-N
• XLogP: 7.57
• TPSA: 231.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.53
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
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 tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (CID 138556922) is tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(c5cnc(C(=O)N6CCN(C[C@H]7CN(C(=O)OC(C)(C)C)[C@H](C)CN7CC(=O)N7CC(C)(C)c8ncc(Cc9ccc(F)cc9)cc87)[C@H](C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is TZVWXMJVCXTWJW-MUQVITBXSA-N. The full InChI is InChI=1S/C63H84FN15O7S/c1-40-33-76(24-23-75(40)35-48-36-78(60(82)86-61(5,6)7)41(2)34-77(48)37-54(80)79-38-63(11,12)55-51(79)27-45(30-65-55)26-44-14-16-46(64)17-15-44)59(81)58-66-31-47(32-67-58)74-21-19-73(20-22-74)18-13-25-85-52-29-50-49(28-53(52)87(83,84)62(8,9)10)57(69-39-68-50)70-56-42(3)43(4)71-72-56/h14-17,27-32,39-41,48H,13,18-26,33-38H2,1-12H3,(H2,68,69,70,71,72)/t40-,41-,48+/m1/s1.

What are the key properties of tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 1214.53 g/mol, XLogP of 7.57, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 138556922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).