8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C30H29F3N6O3 — CID 155126428

About 8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126428) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 155126428
• Molecular Formula: C30H29F3N6O3
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.23
• IUPAC Name: 8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: Nc1nc(OC(c2ccc(-c3ccc4cccnc4c3)cc2)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1
• InChI: InChI=1S/C30H29F3N6O3/c31-30(32,33)26(20-6-3-18(4-7-20)21-8-5-19-2-1-11-35-22(19)14-21)42-25-15-24(37-28(34)38-25)39-12-9-29(10-13-39)16-23(27(40)41)36-17-29/h1-8,11,14-15,23,26,36H,9-10,12-13,16-17H2,(H,40,41)(H2,34,37,38)
• InChIKey: HVLQJSQZUQFGRA-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of 8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126428) is 8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for 8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for 8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Nc1nc(OC(c2ccc(-c3ccc4cccnc4c3)cc2)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1.

What is the InChIKey of 8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is HVLQJSQZUQFGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c31-30(32,33)26(20-6-3-18(4-7-20)21-8-5-19-2-1-11-35-22(19)14-21)42-25-15-24(37-28(34)38-25)39-12-9-29(10-13-39)16-23(27(40)41)36-17-29/h1-8,11,14-15,23,26,36H,9-10,12-13,16-17H2,(H,40,41)(H2,34,37,38).

What are the key properties of 8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 578.60 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-6-[2,2,2-trifluoro-1-(4-quinolin-7-ylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).