7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid

C31H31N5O5 — CID 139800369

About 7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid

7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 139800369) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is 7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid
• PubChem CID: 139800369
• Molecular Formula: C31H31N5O5
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.23
• IUPAC Name: 7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc3c(=O)c(C(=O)O)c[nH]c3c2)c1OCC1CCCCC1
• InChI: InChI=1S/C31H31N5O5/c1-40-26-14-20(12-22-15-35-31(33)36-29(22)32)11-21(28(26)41-17-19-5-3-2-4-6-19)9-7-18-8-10-23-25(13-18)34-16-24(27(23)37)30(38)39/h8,10-11,13-16,19H,2-6,12,17H2,1H3,(H,34,37)(H,38,39)(H4,32,33,35,36)
• InChIKey: NTSNVXXTCPWNLO-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 166.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid?

The IUPAC name of 7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 139800369) is 7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid.

What is the SMILES notation for 7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid?

The canonical SMILES for 7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid is COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc3c(=O)c(C(=O)O)c[nH]c3c2)c1OCC1CCCCC1.

What is the InChIKey of 7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid?

The InChIKey is NTSNVXXTCPWNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-40-26-14-20(12-22-15-35-31(33)36-29(22)32)11-21(28(26)41-17-19-5-3-2-4-6-19)9-7-18-8-10-23-25(13-18)34-16-24(27(23)37)30(38)39/h8,10-11,13-16,19H,2-6,12,17H2,1H3,(H,34,37)(H,38,39)(H4,32,33,35,36).

What are the key properties of 7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid?

7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 553.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 139800369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).