1-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 4-O-tert-butyl (2R)-2-[4-(dimethylamino)butyl]butanedioate

C38H43F2N5O5 — CID 158274428

About 1-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 4-O-tert-butyl (2R)-2-[4-(dimethylamino)butyl]butanedioate

1-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 4-O-tert-butyl (2R)-2-[4-(dimethylamino)butyl]butanedioate (PubChem CID 158274428) has the molecular formula C38H43F2N5O5 and a molecular weight of 687.79 g/mol. Its IUPAC name is 1-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 4-O-tert-butyl (2R)-2-[4-(dimethylamino)butyl]butanedioate.

Molecular Properties

• Compound Name: 1-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 4-O-tert-butyl (2R)-2-[4-(dimethylamino)butyl]butanedioate
• PubChem CID: 158274428
• Molecular Formula: C38H43F2N5O5
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.32
• IUPAC Name: 1-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 4-O-tert-butyl (2R)-2-[4-(dimethylamino)butyl]butanedioate
• SMILES: CN(C)CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
• InChI: InChI=1S/C38H43F2N5O5/c1-38(2,3)50-33(46)18-24(10-8-9-15-44(4)5)36(48)49-22-27-17-30(39)31(40)19-28(27)23-13-14-32-29(16-23)34(43-37(41)42-32)35(47)45-20-25-11-6-7-12-26(25)21-45/h6-7,11-14,16-17,19,24H,8-10,15,18,20-22H2,1-5H3,(H2,41,42,43)/t24-/m1/s1
• InChIKey: GJKXBHIZOVJAPZ-XMMPIXPASA-N
• XLogP: 6.44
• TPSA: 127.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 4-O-tert-butyl (2R)-2-[4-(dimethylamino)butyl]butanedioate (CID 158274428) is 1-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 4-O-tert-butyl (2R)-2-[4-(dimethylamino)butyl]butanedioate.

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

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

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

The InChIKey is GJKXBHIZOVJAPZ-XMMPIXPASA-N. The full InChI is InChI=1S/C38H43F2N5O5/c1-38(2,3)50-33(46)18-24(10-8-9-15-44(4)5)36(48)49-22-27-17-30(39)31(40)19-28(27)23-13-14-32-29(16-23)34(43-37(41)42-32)35(47)45-20-25-11-6-7-12-26(25)21-45/h6-7,11-14,16-17,19,24H,8-10,15,18,20-22H2,1-5H3,(H2,41,42,43)/t24-/m1/s1.

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

1-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 4-O-tert-butyl (2R)-2-[4-(dimethylamino)butyl]butanedioate has a molecular weight of 687.79 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 4-O-tert-butyl (2R)-2-[4-(dimethylamino)butyl]butanedioate is sourced from PubChem (CID 158274428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).