2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide

C33H32FN7O4 — CID 127042900

About 2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide

2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide (PubChem CID 127042900) has the molecular formula C33H32FN7O4 and a molecular weight of 609.66 g/mol. Its IUPAC name is 2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide
• PubChem CID: 127042900
• Molecular Formula: C33H32FN7O4
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.25
• IUPAC Name: 2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide
• SMILES: COCCOc1ccc(N2CCN(C(=O)c3cnc4c(CNC(=O)c5nc(N)nc6c(F)cccc56)cccc4c3)CC2)cc1
• InChI: InChI=1S/C33H32FN7O4/c1-44-16-17-45-25-10-8-24(9-11-25)40-12-14-41(15-13-40)32(43)23-18-21-4-2-5-22(28(21)36-20-23)19-37-31(42)30-26-6-3-7-27(34)29(26)38-33(35)39-30/h2-11,18,20H,12-17,19H2,1H3,(H,37,42)(H2,35,38,39)
• InChIKey: XPGISRLOZOMIJJ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 135.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide?

The IUPAC name of 2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide (CID 127042900) is 2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide.

What is the SMILES notation for 2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide?

The canonical SMILES for 2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide is COCCOc1ccc(N2CCN(C(=O)c3cnc4c(CNC(=O)c5nc(N)nc6c(F)cccc56)cccc4c3)CC2)cc1.

What is the InChIKey of 2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide?

The InChIKey is XPGISRLOZOMIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O4/c1-44-16-17-45-25-10-8-24(9-11-25)40-12-14-41(15-13-40)32(43)23-18-21-4-2-5-22(28(21)36-20-23)19-37-31(42)30-26-6-3-7-27(34)29(26)38-33(35)39-30/h2-11,18,20H,12-17,19H2,1H3,(H,37,42)(H2,35,38,39).

What are the key properties of 2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide?

2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide has a molecular weight of 609.66 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-fluoro-N-[[3-[4-[4-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]quinolin-8-yl]methyl]quinazoline-4-carboxamide is sourced from PubChem (CID 127042900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).