2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol

C115H128N20O13 — CID 161217158

About 2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol

2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol (PubChem CID 161217158) has the molecular formula C115H128N20O13 and a molecular weight of 1998.42 g/mol. Its IUPAC name is 2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol
• PubChem CID: 161217158
• Molecular Formula: C115H128N20O13
• Molecular Weight: 1998.42 g/mol
• Exact Mass: 1997.00
• IUPAC Name: 2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol
• SMILES: COCCOc1ccc2c(N[C@H]3CCNC3)nc(-c3cc(C)ccc3O)nc2c1.COCCOc1ccc2nc(-c3cc(C)ccc3O)nc(N[C@H]3CCNC3)c2c1.COCCOc1ccc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2c1.COc1ccccc1[C@@H]1CNCC1Nc1nc(-c2cc(C)ccc2O)nc2ccccc12.Cc1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccc(C#CC(C)(C)O)cc3n2)c1
• InChI: InChI=1S/C26H26N4O2.C24H26N4O2.2C22H26N4O3.C21H24N4O3/c1-16-11-12-23(31)19(13-16)26-28-21-9-5-3-8-18(21)25(30-26)29-22-15-27-14-20(22)17-7-4-6-10-24(17)32-2;1-15-4-7-21(29)19(12-15)23-27-20-13-16(8-10-24(2,3)30)5-6-18(20)22(28-23)26-17-9-11-25-14-17;1-14-3-6-20(27)18(11-14)22-25-19-5-4-16(29-10-9-28-2)12-17(19)21(26-22)24-15-7-8-23-13-15;1-14-3-6-20(27)18(11-14)22-25-19-12-16(29-10-9-28-2)4-5-17(19)21(26-22)24-15-7-8-23-13-15;1-27-10-11-28-15-6-7-18-17(12-15)21(23-14-8-9-22-13-14)25-20(24-18)16-4-2-3-5-19(16)26/h3-13,20,22,27,31H,14-15H2,1-2H3,(H,28,29,30);4-7,12-13,17,25,29-30H,9,11,14H2,1-3H3,(H,26,27,28);2*3-6,11-12,15,23,27H,7-10,13H2,1-2H3,(H,24,25,26);2-7,12,14,22,26H,8-11,13H2,1H3,(H,23,24,25)/t20-,22?;17-;2*15-;14-/m00000/s1
• InChIKey: UXABWERMOBJUQK-GDEHWRQFSA-N
• XLogP: 16.71
• TPSA: 435.19 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1998.42
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol?

The IUPAC name of 2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol (CID 161217158) is 2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol.

What is the SMILES notation for 2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol?

The canonical SMILES for 2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol is COCCOc1ccc2c(N[C@H]3CCNC3)nc(-c3cc(C)ccc3O)nc2c1.COCCOc1ccc2nc(-c3cc(C)ccc3O)nc(N[C@H]3CCNC3)c2c1.COCCOc1ccc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2c1.COc1ccccc1[C@@H]1CNCC1Nc1nc(-c2cc(C)ccc2O)nc2ccccc12.Cc1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccc(C#CC(C)(C)O)cc3n2)c1.

What is the InChIKey of 2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol?

The InChIKey is UXABWERMOBJUQK-GDEHWRQFSA-N. The full InChI is InChI=1S/C26H26N4O2.C24H26N4O2.2C22H26N4O3.C21H24N4O3/c1-16-11-12-23(31)19(13-16)26-28-21-9-5-3-8-18(21)25(30-26)29-22-15-27-14-20(22)17-7-4-6-10-24(17)32-2;1-15-4-7-21(29)19(12-15)23-27-20-13-16(8-10-24(2,3)30)5-6-18(20)22(28-23)26-17-9-11-25-14-17;1-14-3-6-20(27)18(11-14)22-25-19-5-4-16(29-10-9-28-2)12-17(19)21(26-22)24-15-7-8-23-13-15;1-14-3-6-20(27)18(11-14)22-25-19-12-16(29-10-9-28-2)4-5-17(19)21(26-22)24-15-7-8-23-13-15;1-27-10-11-28-15-6-7-18-17(12-15)21(23-14-8-9-22-13-14)25-20(24-18)16-4-2-3-5-19(16)26/h3-13,20,22,27,31H,14-15H2,1-2H3,(H,28,29,30);4-7,12-13,17,25,29-30H,9,11,14H2,1-3H3,(H,26,27,28);2*3-6,11-12,15,23,27H,7-10,13H2,1-2H3,(H,24,25,26);2-7,12,14,22,26H,8-11,13H2,1H3,(H,23,24,25)/t20-,22?;17-;2*15-;14-/m00000/s1.

What are the key properties of 2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol?

2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol has a molecular weight of 1998.42 g/mol, XLogP of 16.71, 29 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol is sourced from PubChem (CID 161217158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).