2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine

C61H65BBr2ClF3N8O8 — CID 160990041

IUPAC2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESCNc1nc(-c2cccnc2)nc2ccc(-c3cc(OCCOC)ccc3F)cc12.CNc1nc(-c2cccnc2)nc2ccc(B3OC(C)(C)C(C)(C)O3)cc12.COCCCl.COCCOc1ccc(F)c(Br)c1.Oc1ccc(F)c(Br)c1
InChIInChI=1S/C23H21FN4O2.C20H23BN4O2.C9H10BrFO2.C6H4BrFO.C3H7ClO/c1-25-23-19-12-15(18-13-17(6-7-20(18)24)30-11-10-29-2)5-8-21(19)27-22(28-23)16-4-3-9-26-14-16;1-19(2)20(3,4)27-21(26-19)14-8-9-16-15(11-14)18(22-5)25-17(24-16)13-7-6-10-23-12-13;1-12-4-5-13-7-2-3-9(11)8(10)6-7;7-5-3-4(9)1-2-6(5)8;1-5-3-2-4/h3-9,12-14H,10-11H2,1-2H3,(H,25,27,28);6-12H,1-5H3,(H,22,24,25);2-3,6H,4-5H2,1H3;1-3,9H;2-3H2,1H3
InChIKeyTUMONBFAXZIXDS-UHFFFAOYSA-N
MW1301.31 g/mol
LogP13.38
Rot. Bonds16

About 2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine

2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (PubChem CID 160990041) has the molecular formula C61H65BBr2ClF3N8O8 and a molecular weight of 1301.31 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
PubChem CID160990041
Molecular FormulaC61H65BBr2ClF3N8O8
Molecular Weight1301.31 g/mol
Exact Mass1298.30
IUPAC Name2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESCNc1nc(-c2cccnc2)nc2ccc(-c3cc(OCCOC)ccc3F)cc12.CNc1nc(-c2cccnc2)nc2ccc(B3OC(C)(C)C(C)(C)O3)cc12.COCCCl.COCCOc1ccc(F)c(Br)c1.Oc1ccc(F)c(Br)c1
InChIInChI=1S/C23H21FN4O2.C20H23BN4O2.C9H10BrFO2.C6H4BrFO.C3H7ClO/c1-25-23-19-12-15(18-13-17(6-7-20(18)24)30-11-10-29-2)5-8-21(19)27-22(28-23)16-4-3-9-26-14-16;1-19(2)20(3,4)27-21(26-19)14-8-9-16-15(11-14)18(22-5)25-17(24-16)13-7-6-10-23-12-13;1-12-4-5-13-7-2-3-9(11)8(10)6-7;7-5-3-4(9)1-2-6(5)8;1-5-3-2-4/h3-9,12-14H,10-11H2,1-2H3,(H,25,27,28);6-12H,1-5H3,(H,22,24,25);2-3,6H,4-5H2,1H3;1-3,9H;2-3H2,1H3
InChIKeyTUMONBFAXZIXDS-UHFFFAOYSA-N
XLogP13.38
TPSA186.24 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.31
LogP ≤ 513.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The IUPAC name of 2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (CID 160990041) is 2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.
What is the SMILES notation for 2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The canonical SMILES for 2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is CNc1nc(-c2cccnc2)nc2ccc(-c3cc(OCCOC)ccc3F)cc12.CNc1nc(-c2cccnc2)nc2ccc(B3OC(C)(C)C(C)(C)O3)cc12.COCCCl.COCCOc1ccc(F)c(Br)c1.Oc1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The InChIKey is TUMONBFAXZIXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2.C20H23BN4O2.C9H10BrFO2.C6H4BrFO.C3H7ClO/c1-25-23-19-12-15(18-13-17(6-7-20(18)24)30-11-10-29-2)5-8-21(19)27-22(28-23)16-4-3-9-26-14-16;1-19(2)20(3,4)27-21(26-19)14-8-9-16-15(11-14)18(22-5)25-17(24-16)13-7-6-10-23-12-13;1-12-4-5-13-7-2-3-9(11)8(10)6-7;7-5-3-4(9)1-2-6(5)8;1-5-3-2-4/h3-9,12-14H,10-11H2,1-2H3,(H,25,27,28);6-12H,1-5H3,(H,22,24,25);2-3,6H,4-5H2,1H3;1-3,9H;2-3H2,1H3.
What are the key properties of 2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine has a molecular weight of 1301.31 g/mol, XLogP of 13.38, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-4-(2-methoxyethoxy)benzene;3-bromo-4-fluorophenol;1-chloro-2-methoxyethane;6-[2-fluoro-5-(2-methoxyethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is sourced from PubChem (CID 160990041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).