4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

C82H90N16O6 — CID 159000430

About 4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 159000430) has the molecular formula C82H90N16O6 and a molecular weight of 1395.73 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
• PubChem CID: 159000430
• Molecular Formula: C82H90N16O6
• Molecular Weight: 1395.73 g/mol
• Exact Mass: 1394.72
• IUPAC Name: 4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
• SMILES: CC(C)(C)c1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1.CC(C)c1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1.COC(=O)[C@@H]1C[C@@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1.Cc1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1
• InChI: InChI=1S/C22H26N4O.C21H24N4O.C20H20N4O3.C19H20N4O/c1-22(2,3)14-8-9-19(27)17(12-14)21-25-18-7-5-4-6-16(18)20(26-21)24-15-10-11-23-13-15;1-13(2)14-7-8-19(26)17(11-14)21-24-18-6-4-3-5-16(18)20(25-21)23-15-9-10-22-12-15;1-27-20(26)16-10-12(11-21-16)22-18-13-6-2-4-8-15(13)23-19(24-18)14-7-3-5-9-17(14)25;1-12-6-7-17(24)15(10-12)19-22-16-5-3-2-4-14(16)18(23-19)21-13-8-9-20-11-13/h4-9,12,15,23,27H,10-11,13H2,1-3H3,(H,24,25,26);3-8,11,13,15,22,26H,9-10,12H2,1-2H3,(H,23,24,25);2-9,12,16,21,25H,10-11H2,1H3,(H,22,23,24);2-7,10,13,20,24H,8-9,11H2,1H3,(H,21,22,23)/t2*15-;12-,16+;13-/m0010/s1
• InChIKey: JRGVDIDKTHICJR-YBCUMNCLSA-N
• XLogP: 13.38
• TPSA: 306.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1395.73
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?

The IUPAC name of 4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 159000430) is 4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

What is the SMILES notation for 4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?

The canonical SMILES for 4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is CC(C)(C)c1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1.CC(C)c1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1.COC(=O)[C@@H]1C[C@@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1.Cc1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccccc3n2)c1.

What is the InChIKey of 4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?

The InChIKey is JRGVDIDKTHICJR-YBCUMNCLSA-N. The full InChI is InChI=1S/C22H26N4O.C21H24N4O.C20H20N4O3.C19H20N4O/c1-22(2,3)14-8-9-19(27)17(12-14)21-25-18-7-5-4-6-16(18)20(26-21)24-15-10-11-23-13-15;1-13(2)14-7-8-19(26)17(11-14)21-24-18-6-4-3-5-16(18)20(25-21)23-15-9-10-22-12-15;1-27-20(26)16-10-12(11-21-16)22-18-13-6-2-4-8-15(13)23-19(24-18)14-7-3-5-9-17(14)25;1-12-6-7-17(24)15(10-12)19-22-16-5-3-2-4-14(16)18(23-19)21-13-8-9-20-11-13/h4-9,12,15,23,27H,10-11,13H2,1-3H3,(H,24,25,26);3-8,11,13,15,22,26H,9-10,12H2,1-2H3,(H,23,24,25);2-9,12,16,21,25H,10-11H2,1H3,(H,22,23,24);2-7,10,13,20,24H,8-9,11H2,1H3,(H,21,22,23)/t2*15-;12-,16+;13-/m0010/s1.

What are the key properties of 4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?

4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 1395.73 g/mol, XLogP of 13.38, 14 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 159000430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).