[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C64H64F4N10O11 — CID 160734601

About [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 160734601) has the molecular formula C64H64F4N10O11 and a molecular weight of 1225.27 g/mol. Its IUPAC name is [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 160734601
• Molecular Formula: C64H64F4N10O11
• Molecular Weight: 1225.27 g/mol
• Exact Mass: 1224.47
• IUPAC Name: [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3CO)ccc2n1
• InChI: InChI=1S/C32H31F2N5O5.C24H18F2N4O2.C8H15NO4/c1-17(36-31(42)44-32(2,3)4)29(41)43-16-21-12-24(33)25(34)13-22(21)18-9-10-26-23(11-18)27(38-30(35)37-26)28(40)39-14-19-7-5-6-8-20(19)15-39;25-19-8-16(12-31)17(9-20(19)26)13-5-6-21-18(7-13)22(29-24(27)28-21)23(32)30-10-14-3-1-2-4-15(14)11-30;1-5(6(10)11)9-7(12)13-8(2,3)4/h5-13,17H,14-16H2,1-4H3,(H,36,42)(H2,35,37,38);1-9,31H,10-12H2,(H2,27,28,29);5H,1-4H3,(H,9,12)(H,10,11)/t17-;;5-/m0.0/s1
• InChIKey: RUUBTGIJDNGDIO-ZTTADJEASA-N
• XLogP: 10.06
• TPSA: 304.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1225.27
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 160734601) is [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3CO)ccc2n1.

What is the InChIKey of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is RUUBTGIJDNGDIO-ZTTADJEASA-N. The full InChI is InChI=1S/C32H31F2N5O5.C24H18F2N4O2.C8H15NO4/c1-17(36-31(42)44-32(2,3)4)29(41)43-16-21-12-24(33)25(34)13-22(21)18-9-10-26-23(11-18)27(38-30(35)37-26)28(40)39-14-19-7-5-6-8-20(19)15-39;25-19-8-16(12-31)17(9-20(19)26)13-5-6-21-18(7-13)22(29-24(27)28-21)23(32)30-10-14-3-1-2-4-15(14)11-30;1-5(6(10)11)9-7(12)13-8(2,3)4/h5-13,17H,14-16H2,1-4H3,(H,36,42)(H2,35,37,38);1-9,31H,10-12H2,(H2,27,28,29);5H,1-4H3,(H,9,12)(H,10,11)/t17-;;5-/m0.0/s1.

What are the key properties of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 1225.27 g/mol, XLogP of 10.06, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 160734601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).