tert-butyl 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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

C65H80F2N14O7S — CID 138556787

About tert-butyl 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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 138556787) has the molecular formula C65H80F2N14O7S and a molecular weight of 1239.51 g/mol. Its IUPAC name is tert-butyl 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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: 138556787
• Molecular Formula: C65H80F2N14O7S
• Molecular Weight: 1239.51 g/mol
• Exact Mass: 1238.60
• IUPAC Name: tert-butyl 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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: CC1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C(CN2CCN(C(=O)c3cnc(N4CCN(CCOc5cc6nccc(Nc7n[nH]c8ccc(F)cc78)c6cc5S(=O)(=O)C(C)(C)C)CC4)nc3)C[C@H]2C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C65H80F2N14O7S/c1-41-35-78(24-23-77(41)37-48-38-80(62(84)88-63(3,4)5)42(2)36-79(48)39-57(82)81-40-65(9,10)58-54(81)28-44(32-69-58)27-43-11-13-46(66)14-12-43)60(83)45-33-70-61(71-34-45)76-21-19-75(20-22-76)25-26-87-55-31-53-49(30-56(55)89(85,86)64(6,7)8)51(17-18-68-53)72-59-50-29-47(67)15-16-52(50)73-74-59/h11-18,28-34,41-42,48H,19-27,35-40H2,1-10H3,(H2,68,72,73,74)/t41-,42?,48?/m1/s1
• InChIKey: XBWUATQJFZWFOJ-MRTOEWCPSA-N
• XLogP: 8.46
• TPSA: 218.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.51
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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 138556787) is tert-butyl 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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 CC1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C(CN2CCN(C(=O)c3cnc(N4CCN(CCOc5cc6nccc(Nc7n[nH]c8ccc(F)cc78)c6cc5S(=O)(=O)C(C)(C)C)CC4)nc3)C[C@H]2C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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 XBWUATQJFZWFOJ-MRTOEWCPSA-N. The full InChI is InChI=1S/C65H80F2N14O7S/c1-41-35-78(24-23-77(41)37-48-38-80(62(84)88-63(3,4)5)42(2)36-79(48)39-57(82)81-40-65(9,10)58-54(81)28-44(32-69-58)27-43-11-13-46(66)14-12-43)60(83)45-33-70-61(71-34-45)76-21-19-75(20-22-76)25-26-87-55-31-53-49(30-56(55)89(85,86)64(6,7)8)51(17-18-68-53)72-59-50-29-47(67)15-16-52(50)73-74-59/h11-18,28-34,41-42,48H,19-27,35-40H2,1-10H3,(H2,68,72,73,74)/t41-,42?,48?/m1/s1.

What are the key properties of tert-butyl 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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 1239.51 g/mol, XLogP of 8.46, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-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 138556787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).