tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate

C52H73N13O6S — CID 138556976

About tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 138556976) has the molecular formula C52H73N13O6S and a molecular weight of 1008.31 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 138556976
• Molecular Formula: C52H73N13O6S
• Molecular Weight: 1008.31 g/mol
• Exact Mass: 1007.55
• IUPAC Name: tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN(C(=O)OC(C)(C)C)[C@H](C)CN7Cc7ccccc7)C(C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C52H73N13O6S/c1-35-29-63(23-22-62(35)32-41-33-65(50(67)71-51(5,6)7)36(2)30-64(41)31-39-15-12-11-13-16-39)49-53-27-40(28-54-49)48(66)61-20-18-60(19-21-61)17-14-24-70-44-26-43-42(25-45(44)72(68,69)52(8,9)10)47(56-34-55-43)57-46-37(3)38(4)58-59-46/h11-13,15-16,25-28,34-36,41H,14,17-24,29-33H2,1-10H3,(H2,55,56,57,58,59)/t35?,36-,41+/m1/s1
• InChIKey: PYFMCOBPRRXDTC-ASEWXRCRSA-N
• XLogP: 6.32
• TPSA: 198.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.31
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 138556976) is tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate is Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN(C(=O)OC(C)(C)C)[C@H](C)CN7Cc7ccccc7)C(C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is PYFMCOBPRRXDTC-ASEWXRCRSA-N. The full InChI is InChI=1S/C52H73N13O6S/c1-35-29-63(23-22-62(35)32-41-33-65(50(67)71-51(5,6)7)36(2)30-64(41)31-39-15-12-11-13-16-39)49-53-27-40(28-54-49)48(66)61-20-18-60(19-21-61)17-14-24-70-44-26-43-42(25-45(44)72(68,69)52(8,9)10)47(56-34-55-43)57-46-37(3)38(4)58-59-46/h11-13,15-16,25-28,34-36,41H,14,17-24,29-33H2,1-10H3,(H2,55,56,57,58,59)/t35?,36-,41+/m1/s1.

What are the key properties of tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 1008.31 g/mol, XLogP of 6.32, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 138556976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).