N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C30H30F4N6O4 — CID 69477920

About N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69477920) has the molecular formula C30H30F4N6O4 and a molecular weight of 614.60 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69477920
• Molecular Formula: C30H30F4N6O4
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.23
• IUPAC Name: N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1nc(NC2CCC(NC(=O)c3ccnc(Oc4cccc(F)c4)c3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H29FN6O2.C2HF3O2/c1-35(2)26-23-8-3-4-9-24(23)33-28(34-26)32-21-12-10-20(11-13-21)31-27(36)18-14-15-30-25(16-18)37-22-7-5-6-19(29)17-22;3-2(4,5)1(6)7/h3-9,14-17,20-21H,10-13H2,1-2H3,(H,31,36)(H,32,33,34);(H,6,7)
• InChIKey: GRAMEJDJAHBZFN-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.60
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 69477920) is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1nc(NC2CCC(NC(=O)c3ccnc(Oc4cccc(F)c4)c3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is GRAMEJDJAHBZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2.C2HF3O2/c1-35(2)26-23-8-3-4-9-24(23)33-28(34-26)32-21-12-10-20(11-13-21)31-27(36)18-14-15-30-25(16-18)37-22-7-5-6-19(29)17-22;3-2(4,5)1(6)7/h3-9,14-17,20-21H,10-13H2,1-2H3,(H,31,36)(H,32,33,34);(H,6,7).

What are the key properties of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 614.60 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69477920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).