ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol

C87H98N16O11 — CID 161178321

About ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol

ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol (PubChem CID 161178321) has the molecular formula C87H98N16O11 and a molecular weight of 1543.84 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol
• PubChem CID: 161178321
• Molecular Formula: C87H98N16O11
• Molecular Weight: 1543.84 g/mol
• Exact Mass: 1542.76
• IUPAC Name: ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol
• SMILES: CCOC(=O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(C)ccc2O)nc2ccccc12.CCOC(=O)[C@H]1CNC[C@@H]1Nc1nc(-c2cc(C)ccc2O)nc2ccccc12.COc1ccc2c(N[C@@H]3CN[C@@H](CO)C3)nc(-c3cc(C)ccc3O)nc2c1.Cc1ccc(O)c(-c2nc(N[C@@H]3CN[C@@H](C(C)(C)O)C3)c3ccccc3n2)c1
• InChI: InChI=1S/2C22H24N4O3.C22H26N4O2.C21H24N4O3/c2*1-3-29-22(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;1-13-8-9-18(27)16(10-13)21-25-17-7-5-4-6-15(17)20(26-21)24-14-11-19(23-12-14)22(2,3)28;1-12-3-6-19(27)17(7-12)21-24-18-9-15(28-2)4-5-16(18)20(25-21)23-13-8-14(11-26)22-10-13/h2*4-10,16,18,23,27H,3,11-12H2,1-2H3,(H,24,25,26);4-10,14,19,23,27-28H,11-12H2,1-3H3,(H,24,25,26);3-7,9,13-14,22,26-27H,8,10-11H2,1-2H3,(H,23,24,25)/t2*16-,18-;14-,19+;13-,14+/m1000/s1
• InChIKey: USCNSEKYZKWBHD-ZYJBAVSDSA-N
• XLogP: 11.43
• TPSA: 382.57 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1543.84
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol?

The IUPAC name of ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol (CID 161178321) is ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol.

What is the SMILES notation for ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol?

The canonical SMILES for ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol is CCOC(=O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(C)ccc2O)nc2ccccc12.CCOC(=O)[C@H]1CNC[C@@H]1Nc1nc(-c2cc(C)ccc2O)nc2ccccc12.COc1ccc2c(N[C@@H]3CN[C@@H](CO)C3)nc(-c3cc(C)ccc3O)nc2c1.Cc1ccc(O)c(-c2nc(N[C@@H]3CN[C@@H](C(C)(C)O)C3)c3ccccc3n2)c1.

What is the InChIKey of ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol?

The InChIKey is USCNSEKYZKWBHD-ZYJBAVSDSA-N. The full InChI is InChI=1S/2C22H24N4O3.C22H26N4O2.C21H24N4O3/c2*1-3-29-22(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;1-13-8-9-18(27)16(10-13)21-25-17-7-5-4-6-15(17)20(26-21)24-14-11-19(23-12-14)22(2,3)28;1-12-3-6-19(27)17(7-12)21-24-18-9-15(28-2)4-5-16(18)20(25-21)23-13-8-14(11-26)22-10-13/h2*4-10,16,18,23,27H,3,11-12H2,1-2H3,(H,24,25,26);4-10,14,19,23,27-28H,11-12H2,1-3H3,(H,24,25,26);3-7,9,13-14,22,26-27H,8,10-11H2,1-2H3,(H,23,24,25)/t2*16-,18-;14-,19+;13-,14+/m1000/s1.

What are the key properties of ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol?

ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol has a molecular weight of 1543.84 g/mol, XLogP of 11.43, 19 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4R)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate;2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7-methoxyquinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,5R)-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol is sourced from PubChem (CID 161178321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).