ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

C85H94N16O9 — CID 160811846

About ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 160811846) has the molecular formula C85H94N16O9 and a molecular weight of 1483.79 g/mol. Its IUPAC name is ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

• Compound Name: ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
• PubChem CID: 160811846
• Molecular Formula: C85H94N16O9
• Molecular Weight: 1483.79 g/mol
• Exact Mass: 1482.74
• IUPAC Name: ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
• SMILES: CCOC(=O)[C@@H]1CNCC1Nc1nc(-c2cc(C)ccc2O)nc2ccccc12.COC/C=C/c1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1.COCCCc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1.COc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1
• InChI: InChI=1S/C22H24N4O3.C22H26N4O2.C22H24N4O2.C19H20N4O2/c1-3-29-22(28)16-11-23-12-18(16)25-20-14-6-4-5-7-17(14)24-21(26-20)15-10-13(2)8-9-19(15)27;2*1-28-12-4-5-15-8-9-17-19(13-15)25-22(18-6-2-3-7-20(18)27)26-21(17)24-16-10-11-23-14-16;1-25-13-6-7-14-16(10-13)22-19(15-4-2-3-5-17(15)24)23-18(14)21-12-8-9-20-11-12/h4-10,16,18,23,27H,3,11-12H2,1-2H3,(H,24,25,26);2-3,6-9,13,16,23,27H,4-5,10-12,14H2,1H3,(H,24,25,26);2-9,13,16,23,27H,10-12,14H2,1H3,(H,24,25,26);2-7,10,12,20,24H,8-9,11H2,1H3,(H,21,22,23)/b;;5-4+;/t16-,18?;2*16-;12-/m1000/s1
• InChIKey: SEJXLAWSTQRDRA-OBCJHHOESA-N
• XLogP: 12.45
• TPSA: 334.27 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1483.79
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?

The IUPAC name of ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 160811846) is ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

What is the SMILES notation for ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?

The canonical SMILES for ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is CCOC(=O)[C@@H]1CNCC1Nc1nc(-c2cc(C)ccc2O)nc2ccccc12.COC/C=C/c1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1.COCCCc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1.COc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1.

What is the InChIKey of ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?

The InChIKey is SEJXLAWSTQRDRA-OBCJHHOESA-N. The full InChI is InChI=1S/C22H24N4O3.C22H26N4O2.C22H24N4O2.C19H20N4O2/c1-3-29-22(28)16-11-23-12-18(16)25-20-14-6-4-5-7-17(14)24-21(26-20)15-10-13(2)8-9-19(15)27;2*1-28-12-4-5-15-8-9-17-19(13-15)25-22(18-6-2-3-7-20(18)27)26-21(17)24-16-10-11-23-14-16;1-25-13-6-7-14-16(10-13)22-19(15-4-2-3-5-17(15)24)23-18(14)21-12-8-9-20-11-12/h4-10,16,18,23,27H,3,11-12H2,1-2H3,(H,24,25,26);2-3,6-9,13,16,23,27H,4-5,10-12,14H2,1H3,(H,24,25,26);2-9,13,16,23,27H,10-12,14H2,1H3,(H,24,25,26);2-7,10,12,20,24H,8-9,11H2,1H3,(H,21,22,23)/b;;5-4+;/t16-,18?;2*16-;12-/m1000/s1.

What are the key properties of ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?

ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 1483.79 g/mol, XLogP of 12.45, 22 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[7-[(E)-3-methoxyprop-1-enyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(3-methoxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-methoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 160811846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).