tert-butyl (2R,5S)-5-[[(2R)-4-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-phenylmethoxy-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

C72H93FN14O9S — CID 157426603

About tert-butyl (2R,5S)-5-[[(2R)-4-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-phenylmethoxy-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-5-[[(2R)-4-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-phenylmethoxy-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 157426603) has the molecular formula C72H93FN14O9S and a molecular weight of 1349.69 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[(2R)-4-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-phenylmethoxy-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-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-phenylmethoxy-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 157426603
• Molecular Formula: C72H93FN14O9S
• Molecular Weight: 1349.69 g/mol
• Exact Mass: 1348.70
• IUPAC Name: tert-butyl (2R,5S)-5-[[(2R)-4-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-phenylmethoxy-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
• SMILES: CC1=C(C)C(Nc2ncnc3cc(OCCCN4CCN(c5ncc(OCCN6CCN(C[C@H]7CN(C(=O)OC(C)(C)C)[C@H](C)CN7CC(=O)N7CC(C)(C)c8nc(OCc9ccccc9)c(Cc9ccc(F)cc9)cc87)[C@H](C)C6=O)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)=NC1
• InChI: InChI=1S/C72H93FN14O9S/c1-47-37-74-64(49(47)3)80-65-57-35-61(97(91,92)71(8,9)10)60(36-58(57)77-46-78-65)94-31-16-23-81-24-26-83(27-25-81)68-75-38-56(39-76-68)93-32-30-82-28-29-84(50(4)67(82)89)41-55-42-86(69(90)96-70(5,6)7)48(2)40-85(55)43-62(88)87-45-72(11,12)63-59(87)34-53(33-51-19-21-54(73)22-20-51)66(79-63)95-44-52-17-14-13-15-18-52/h13-15,17-22,34-36,38-39,46,48,50,55H,16,23-33,37,40-45H2,1-12H3,(H,74,77,78,80)/t48-,50-,55+/m1/s1
• InChIKey: BQAMVUOYUFZTOI-DGWQLFQZSA-N
• XLogP: 8.99
• TPSA: 233.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.69
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-phenylmethoxy-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-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-phenylmethoxy-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (CID 157426603) is tert-butyl (2R,5S)-5-[[(2R)-4-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-phenylmethoxy-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-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-phenylmethoxy-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-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-phenylmethoxy-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is CC1=C(C)C(Nc2ncnc3cc(OCCCN4CCN(c5ncc(OCCN6CCN(C[C@H]7CN(C(=O)OC(C)(C)C)[C@H](C)CN7CC(=O)N7CC(C)(C)c8nc(OCc9ccccc9)c(Cc9ccc(F)cc9)cc87)[C@H](C)C6=O)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)=NC1.

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

The InChIKey is BQAMVUOYUFZTOI-DGWQLFQZSA-N. The full InChI is InChI=1S/C72H93FN14O9S/c1-47-37-74-64(49(47)3)80-65-57-35-61(97(91,92)71(8,9)10)60(36-58(57)77-46-78-65)94-31-16-23-81-24-26-83(27-25-81)68-75-38-56(39-76-68)93-32-30-82-28-29-84(50(4)67(82)89)41-55-42-86(69(90)96-70(5,6)7)48(2)40-85(55)43-62(88)87-45-72(11,12)63-59(87)34-53(33-51-19-21-54(73)22-20-51)66(79-63)95-44-52-17-14-13-15-18-52/h13-15,17-22,34-36,38-39,46,48,50,55H,16,23-33,37,40-45H2,1-12H3,(H,74,77,78,80)/t48-,50-,55+/m1/s1.

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

tert-butyl (2R,5S)-5-[[(2R)-4-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-phenylmethoxy-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 1349.69 g/mol, XLogP of 8.99, 21 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-5-[[(2R)-4-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-phenylmethoxy-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 157426603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).