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

C53H74N12O6S — CID 158280345

About tert-butyl (2R,5S)-4-benzyl-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]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-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 158280345) has the molecular formula C53H74N12O6S and a molecular weight of 1007.32 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-benzyl-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]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-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 158280345
• Molecular Formula: C53H74N12O6S
• Molecular Weight: 1007.32 g/mol
• Exact Mass: 1006.56
• IUPAC Name: tert-butyl (2R,5S)-4-benzyl-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
• SMILES: Cc1[nH]nc(Cc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN(C(=O)OC(C)(C)C)[C@H](C)CN7Cc7ccccc7)[C@H](C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C53H74N12O6S/c1-36-30-63(23-22-62(36)33-42-34-65(51(67)71-52(5,6)7)37(2)31-64(42)32-40-15-12-11-13-16-40)50-54-28-41(29-55-50)49(66)61-20-18-60(19-21-61)17-14-24-70-47-27-46-43(25-48(47)72(68,69)53(8,9)10)45(56-35-57-46)26-44-38(3)39(4)58-59-44/h11-13,15-16,25,27-29,35-37,42H,14,17-24,26,30-34H2,1-10H3,(H,58,59)/t36-,37-,42+/m1/s1
• InChIKey: GKDDJGKBFVNYQJ-NYDHRZEXSA-N
• XLogP: 6.17
• TPSA: 186.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.32
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]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-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 158280345) is tert-butyl (2R,5S)-4-benzyl-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]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-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]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-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate is Cc1[nH]nc(Cc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN(C(=O)OC(C)(C)C)[C@H](C)CN7Cc7ccccc7)[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)-4-benzyl-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is GKDDJGKBFVNYQJ-NYDHRZEXSA-N. The full InChI is InChI=1S/C53H74N12O6S/c1-36-30-63(23-22-62(36)33-42-34-65(51(67)71-52(5,6)7)37(2)31-64(42)32-40-15-12-11-13-16-40)50-54-28-41(29-55-50)49(66)61-20-18-60(19-21-61)17-14-24-70-47-27-46-43(25-48(47)72(68,69)53(8,9)10)45(56-35-57-46)26-44-38(3)39(4)58-59-44/h11-13,15-16,25,27-29,35-37,42H,14,17-24,26,30-34H2,1-10H3,(H,58,59)/t36-,37-,42+/m1/s1.

What are the key properties of tert-butyl (2R,5S)-4-benzyl-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]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-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 1007.32 g/mol, XLogP of 6.17, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-benzyl-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 158280345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).