tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C61H82N16O9S — CID 134509573

About tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 134509573) has the molecular formula C61H82N16O9S and a molecular weight of 1215.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 134509573
• Molecular Formula: C61H82N16O9S
• Molecular Weight: 1215.50 g/mol
• Exact Mass: 1214.62
• IUPAC Name: tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: Cc1cc(NC(=O)[C@@H]2C[C@H](NC(=O)c3cnc(N4CCN(CCCOc5cc6ncnc(Nc7n[nH]c(C)c7C)c6cc5S(=O)(=O)C(C)(C)C)CC4)nc3)CN2C(=O)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCCCC2)n(-c2ccccc2)n1
• InChI: InChI=1S/C61H82N16O9S/c1-37-29-50(77(72-37)44-21-16-13-17-22-44)67-56(80)47-30-43(35-76(47)57(81)51(41-19-14-12-15-20-41)68-54(78)40(4)73(11)59(82)86-60(5,6)7)66-55(79)42-33-62-58(63-34-42)75-26-24-74(25-27-75)23-18-28-85-48-32-46-45(31-49(48)87(83,84)61(8,9)10)53(65-36-64-46)69-52-38(2)39(3)70-71-52/h13,16-17,21-22,29,31-34,36,40-41,43,47,51H,12,14-15,18-20,23-28,30,35H2,1-11H3,(H,66,79)(H,67,80)(H,68,78)(H2,64,65,69,70,71)/t40-,43-,47-,51?/m0/s1
• InChIKey: YILZXUCQTFFCOH-FCNKXSTOSA-N
• XLogP: 6.82
• TPSA: 297.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.50
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 134509573) is tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is Cc1cc(NC(=O)[C@@H]2C[C@H](NC(=O)c3cnc(N4CCN(CCCOc5cc6ncnc(Nc7n[nH]c(C)c7C)c6cc5S(=O)(=O)C(C)(C)C)CC4)nc3)CN2C(=O)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCCCC2)n(-c2ccccc2)n1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is YILZXUCQTFFCOH-FCNKXSTOSA-N. The full InChI is InChI=1S/C61H82N16O9S/c1-37-29-50(77(72-37)44-21-16-13-17-22-44)67-56(80)47-30-43(35-76(47)57(81)51(41-19-14-12-15-20-41)68-54(78)40(4)73(11)59(82)86-60(5,6)7)66-55(79)42-33-62-58(63-34-42)75-26-24-74(25-27-75)23-18-28-85-48-32-46-45(31-49(48)87(83,84)61(8,9)10)53(65-36-64-46)69-52-38(2)39(3)70-71-52/h13,16-17,21-22,29,31-34,36,40-41,43,47,51H,12,14-15,18-20,23-28,30,35H2,1-11H3,(H,66,79)(H,67,80)(H,68,78)(H2,64,65,69,70,71)/t40-,43-,47-,51?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1215.50 g/mol, XLogP of 6.82, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[2-[(2S,4S)-4-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 134509573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).