N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide

C40H39BrF2N10O2 — CID 158000863

About N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide

N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide (PubChem CID 158000863) has the molecular formula C40H39BrF2N10O2 and a molecular weight of 809.72 g/mol. Its IUPAC name is N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide
• PubChem CID: 158000863
• Molecular Formula: C40H39BrF2N10O2
• Molecular Weight: 809.72 g/mol
• Exact Mass: 808.24
• IUPAC Name: N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide
• SMILES: C#Cc1cc(F)c2nc(Nc3cc(CN(C)C)cc(NC(C)=O)c3)ncc2c1.CC(=O)Nc1cc(CN(C)C)cc(Nc2ncc3cc(Br)cc(F)c3n2)c1
• InChI: InChI=1S/C21H20FN5O.C19H19BrFN5O/c1-5-14-6-16-11-23-21(26-20(16)19(22)9-14)25-18-8-15(12-27(3)4)7-17(10-18)24-13(2)28;1-11(27)23-15-4-12(10-26(2)3)5-16(8-15)24-19-22-9-13-6-14(20)7-17(21)18(13)25-19/h1,6-11H,12H2,2-4H3,(H,24,28)(H,23,25,26);4-9H,10H2,1-3H3,(H,23,27)(H,22,24,25)
• InChIKey: FDSGLPXQHSYCIK-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 140.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.72
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide?

The IUPAC name of N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide (CID 158000863) is N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide.

What is the SMILES notation for N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide?

The canonical SMILES for N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide is C#Cc1cc(F)c2nc(Nc3cc(CN(C)C)cc(NC(C)=O)c3)ncc2c1.CC(=O)Nc1cc(CN(C)C)cc(Nc2ncc3cc(Br)cc(F)c3n2)c1.

What is the InChIKey of N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide?

The InChIKey is FDSGLPXQHSYCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O.C19H19BrFN5O/c1-5-14-6-16-11-23-21(26-20(16)19(22)9-14)25-18-8-15(12-27(3)4)7-17(10-18)24-13(2)28;1-11(27)23-15-4-12(10-26(2)3)5-16(8-15)24-19-22-9-13-6-14(20)7-17(21)18(13)25-19/h1,6-11H,12H2,2-4H3,(H,24,28)(H,23,25,26);4-9H,10H2,1-3H3,(H,23,27)(H,22,24,25).

What are the key properties of N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide?

N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide has a molecular weight of 809.72 g/mol, XLogP of 7.81, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 158000863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).