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

C65H93N15O10S — CID 138556849

About tert-butyl (2R,5S)-4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]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-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]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 138556849) has the molecular formula C65H93N15O10S and a molecular weight of 1276.62 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]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-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]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: 138556849
• Molecular Formula: C65H93N15O10S
• Molecular Weight: 1276.62 g/mol
• Exact Mass: 1275.70
• IUPAC Name: tert-butyl (2R,5S)-4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
• SMILES: CCCC(=O)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCN(c3ncc(C(=O)N4CCN(CCCOc5cc6ncnc(Nc7c(C)c(C)nn7C(=O)OC(C)(C)C)c6cc5S(=O)(=O)C(C)(C)C)CC4)cn3)CC1C)CC2(C)C
• InChI: InChI=1S/C65H93N15O10S/c1-17-19-51(81)45-28-50-55(66-31-45)65(15,16)39-79(50)54(82)38-77-35-42(3)78(60(84)89-62(6,7)8)37-47(77)36-75-25-26-76(34-41(75)2)59-67-32-46(33-68-59)58(83)74-23-21-73(22-24-74)20-18-27-88-52-30-49-48(29-53(52)91(86,87)64(12,13)14)56(70-40-69-49)71-57-43(4)44(5)72-80(57)61(85)90-63(9,10)11/h28-33,40-42,47H,17-27,34-39H2,1-16H3,(H,69,70,71)/t41?,42-,47+/m1/s1
• InChIKey: UARVFTUXUNRZMC-YYJIHQRISA-N
• XLogP: 8.08
• TPSA: 264.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.62
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]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-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 138556849) is tert-butyl (2R,5S)-4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]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-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]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-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate is CCCC(=O)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCN(c3ncc(C(=O)N4CCN(CCCOc5cc6ncnc(Nc7c(C)c(C)nn7C(=O)OC(C)(C)C)c6cc5S(=O)(=O)C(C)(C)C)CC4)cn3)CC1C)CC2(C)C.

What is the InChIKey of tert-butyl (2R,5S)-4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]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 UARVFTUXUNRZMC-YYJIHQRISA-N. The full InChI is InChI=1S/C65H93N15O10S/c1-17-19-51(81)45-28-50-55(66-31-45)65(15,16)39-79(50)54(82)38-77-35-42(3)78(60(84)89-62(6,7)8)37-47(77)36-75-25-26-76(34-41(75)2)59-67-32-46(33-68-59)58(83)74-23-21-73(22-24-74)20-18-27-88-52-30-49-48(29-53(52)91(86,87)64(12,13)14)56(70-40-69-49)71-57-43(4)44(5)72-80(57)61(85)90-63(9,10)11/h28-33,40-42,47H,17-27,34-39H2,1-16H3,(H,69,70,71)/t41?,42-,47+/m1/s1.

What are the key properties of tert-butyl (2R,5S)-4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]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-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]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 1276.62 g/mol, XLogP of 8.08, 17 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]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 138556849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).