[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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride

C54H47ClF4N10O6 — CID 157174432

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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride

[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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride (PubChem CID 157174432) has the molecular formula C54H47ClF4N10O6 and a molecular weight of 1043.48 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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride.

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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride
• PubChem CID: 157174432
• Molecular Formula: C54H47ClF4N10O6
• Molecular Weight: 1043.48 g/mol
• Exact Mass: 1042.33
• 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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride
• SMILES: CN(C)C(=O)Cl.CN(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/C27H23F2N5O3.C24H18F2N4O2.C3H6ClNO/c1-33(2)27(36)37-14-18-10-21(28)22(29)11-19(18)15-7-8-23-20(9-15)24(32-26(30)31-23)25(35)34-12-16-5-3-4-6-17(16)13-34;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(2)3(4)6/h3-11H,12-14H2,1-2H3,(H2,30,31,32);1-9,31H,10-12H2,(H2,27,28,29);1-2H3
• InChIKey: ANVOIUBGUZZNHL-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 214.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.48
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride?

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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride (CID 157174432) 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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride.

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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride?

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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride is CN(C)C(=O)Cl.CN(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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride?

The InChIKey is ANVOIUBGUZZNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O3.C24H18F2N4O2.C3H6ClNO/c1-33(2)27(36)37-14-18-10-21(28)22(29)11-19(18)15-7-8-23-20(9-15)24(32-26(30)31-23)25(35)34-12-16-5-3-4-6-17(16)13-34;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(2)3(4)6/h3-11H,12-14H2,1-2H3,(H2,30,31,32);1-9,31H,10-12H2,(H2,27,28,29);1-2H3.

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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride?

[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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride has a molecular weight of 1043.48 g/mol, XLogP of 9.22, 7 rotatable bonds, 3 hydrogen bond donors, and 12 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 N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride is sourced from PubChem (CID 157174432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).