1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid

C31H30FN5O4 — CID 155379250

About 1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155379250) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 155379250
• Molecular Formula: C31H30FN5O4
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.23
• IUPAC Name: 1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)c4cc(N)ncn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
• InChI: InChI=1S/C31H30FN5O4/c1-17-21(19-10-25(32)24(28(11-19)41-3)15-37-13-20(14-37)31(39)40)6-4-7-22(17)23-8-5-9-26(18(23)2)36-30(38)27-12-29(33)35-16-34-27/h4-12,16,20H,13-15H2,1-3H3,(H,36,38)(H,39,40)(H2,33,34,35)
• InChIKey: GDZLAJNVZOQGMG-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid (CID 155379250) is 1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cc(N)ncn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1.

What is the InChIKey of 1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is GDZLAJNVZOQGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-17-21(19-10-25(32)24(28(11-19)41-3)15-37-13-20(14-37)31(39)40)6-4-7-22(17)23-8-5-9-26(18(23)2)36-30(38)27-12-29(33)35-16-34-27/h4-12,16,20H,13-15H2,1-3H3,(H,36,38)(H,39,40)(H2,33,34,35).

What are the key properties of 1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?

1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 555.61 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155379250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).