2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C34H33F2N5O5 — CID 66837613

About 2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 66837613) has the molecular formula C34H33F2N5O5 and a molecular weight of 629.66 g/mol. Its IUPAC name is 2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 66837613
• Molecular Formula: C34H33F2N5O5
• Molecular Weight: 629.66 g/mol
• Exact Mass: 629.24
• IUPAC Name: 2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
• InChI: InChI=1S/C34H33F2N5O5/c1-34(2,3)46-33(44)41-12-6-9-28(41)31(43)45-18-22-14-25(35)26(36)15-23(22)19-10-11-27-24(13-19)29(39-32(37)38-27)30(42)40-16-20-7-4-5-8-21(20)17-40/h4-5,7-8,10-11,13-15,28H,6,9,12,16-18H2,1-3H3,(H2,37,38,39)/t28-/m0/s1
• InChIKey: MOLGLQYQNQDJTP-NDEPHWFRSA-N
• XLogP: 5.76
• TPSA: 127.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 66837613) is 2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.

What is the InChIKey of 2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is MOLGLQYQNQDJTP-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H33F2N5O5/c1-34(2,3)46-33(44)41-12-6-9-28(41)31(43)45-18-22-14-25(35)26(36)15-23(22)19-10-11-27-24(13-19)29(39-32(37)38-27)30(42)40-16-20-7-4-5-8-21(20)17-40/h4-5,7-8,10-11,13-15,28H,6,9,12,16-18H2,1-3H3,(H2,37,38,39)/t28-/m0/s1.

What are the key properties of 2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?

2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 629.66 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66837613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).