5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C21H18F3N7O3 — CID 154546463

About 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 154546463) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 154546463
• Molecular Formula: C21H18F3N7O3
• Molecular Weight: 473.42 g/mol
• Exact Mass: 473.14
• IUPAC Name: 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• SMILES: COc1ccc(-c2nc(C(=O)NCc3cnc(N)nc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C21H18F3N7O3/c1-33-13-4-2-12(11-3-5-15(21(22,23)24)30-16(11)13)19-31-17(14(6-25)34-19)18(32)27-7-10-8-28-20(26)29-9-10/h2-5,8-9H,6-7,25H2,1H3,(H,27,32)(H2,26,28,29)
• InChIKey: PHNYYWHRTFVWAQ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.42
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 154546463) is 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCc3cnc(N)nc3)c(CN)o2)c2ccc(C(F)(F)F)nc12.

What is the InChIKey of 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is PHNYYWHRTFVWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-33-13-4-2-12(11-3-5-15(21(22,23)24)30-16(11)13)19-31-17(14(6-25)34-19)18(32)27-7-10-8-28-20(26)29-9-10/h2-5,8-9H,6-7,25H2,1H3,(H,27,32)(H2,26,28,29).

What are the key properties of 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 473.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 154546463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).