6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide

C57H77N13O7S — CID 134496600

About 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide

6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 134496600) has the molecular formula C57H77N13O7S and a molecular weight of 1088.39 g/mol. Its IUPAC name is 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• PubChem CID: 134496600
• Molecular Formula: C57H77N13O7S
• Molecular Weight: 1088.39 g/mol
• Exact Mass: 1087.58
• IUPAC Name: 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2ccc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C57H77N13O7S/c1-35-36(2)66-67-51(35)65-52-43-30-48(78(75,76)57(4,5)6)47(31-45(43)60-34-61-52)77-28-14-23-68-24-26-69(27-25-68)49-22-21-40(32-59-49)54(72)62-41-29-46(55(73)63-44-20-13-18-38-15-11-12-19-42(38)44)70(33-41)56(74)50(39-16-9-8-10-17-39)64-53(71)37(3)58-7/h11-12,15,19,21-22,30-32,34,37,39,41,44,46,50,58H,8-10,13-14,16-18,20,23-29,33H2,1-7H3,(H,62,72)(H,63,73)(H,64,71)(H2,60,61,65,66,67)/t37?,41-,44+,46-,50?/m0/s1
• InChIKey: KSBWZHGKSODKQB-FZYOGVINSA-N
• XLogP: 5.84
• TPSA: 248.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1088.39
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	6
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 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 134496600) is 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is CNC(C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2ccc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.

What is the InChIKey of 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?

The InChIKey is KSBWZHGKSODKQB-FZYOGVINSA-N. The full InChI is InChI=1S/C57H77N13O7S/c1-35-36(2)66-67-51(35)65-52-43-30-48(78(75,76)57(4,5)6)47(31-45(43)60-34-61-52)77-28-14-23-68-24-26-69(27-25-68)49-22-21-40(32-59-49)54(72)62-41-29-46(55(73)63-44-20-13-18-38-15-11-12-19-42(38)44)70(33-41)56(74)50(39-16-9-8-10-17-39)64-53(71)37(3)58-7/h11-12,15,19,21-22,30-32,34,37,39,41,44,46,50,58H,8-10,13-14,16-18,20,23-29,33H2,1-7H3,(H,62,72)(H,63,73)(H,64,71)(H2,60,61,65,66,67)/t37?,41-,44+,46-,50?/m0/s1.

What are the key properties of 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?

6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 1088.39 g/mol, XLogP of 5.84, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134496600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).