N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone

C74H68Cl2F8N12O7 — CID 158901206

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone (PubChem CID 158901206) has the molecular formula C74H68Cl2F8N12O7 and a molecular weight of 1460.32 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone
• PubChem CID: 158901206
• Molecular Formula: C74H68Cl2F8N12O7
• Molecular Weight: 1460.32 g/mol
• Exact Mass: 1458.46
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2cccnn12
• InChI: InChI=1S/C31H29F3N4O.C22H24ClFN4O3.C21H15ClF4N4O3/c1-22-5-7-25(20-24(22)9-10-28-12-11-27-4-3-13-35-38(27)28)30(39)19-23-6-8-26(29(18-23)31(32,33)34)21-37-16-14-36(2)15-17-37;1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15;1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h3-8,11-13,18,20H,14-17,19,21H2,1-2H3;3-4,11-14H,2,5-10H2,1H3,(H,25,26,27);2-10H,1H3,(H,27,31)(H2,29,30,32)
• InChIKey: JFLVYZKUTJMDDJ-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 201.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.32
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone (CID 158901206) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2cccnn12.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone?

The InChIKey is JFLVYZKUTJMDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O.C22H24ClFN4O3.C21H15ClF4N4O3/c1-22-5-7-25(20-24(22)9-10-28-12-11-27-4-3-13-35-38(27)28)30(39)19-23-6-8-26(29(18-23)31(32,33)34)21-37-16-14-36(2)15-17-37;1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15;1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h3-8,11-13,18,20H,14-17,19,21H2,1-2H3;3-4,11-14H,2,5-10H2,1H3,(H,25,26,27);2-10H,1H3,(H,27,31)(H2,29,30,32).

What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone?

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone has a molecular weight of 1460.32 g/mol, XLogP of 15.20, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone is sourced from PubChem (CID 158901206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).