5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid

C20H22ClN5O4 — CID 169377329

About 5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid

5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 169377329) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is 5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid
• PubChem CID: 169377329
• Molecular Formula: C20H22ClN5O4
• Molecular Weight: 431.88 g/mol
• Exact Mass: 431.14
• IUPAC Name: 5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid
• SMILES: NC1=NC2(CCCCC2)N(c2ccc(OCc3ccc(C(=O)O)o3)c(Cl)c2)C(N)=N1
• InChI: InChI=1S/C20H22ClN5O4/c21-14-10-12(4-6-15(14)29-11-13-5-7-16(30-13)17(27)28)26-19(23)24-18(22)25-20(26)8-2-1-3-9-20/h4-7,10H,1-3,8-9,11H2,(H,27,28)(H4,22,23,24,25)
• InChIKey: UTBURJZQYXZKGO-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 139.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.88
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid (CID 169377329) is 5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid is NC1=NC2(CCCCC2)N(c2ccc(OCc3ccc(C(=O)O)o3)c(Cl)c2)C(N)=N1.

What is the InChIKey of 5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid?

The InChIKey is UTBURJZQYXZKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4/c21-14-10-12(4-6-15(14)29-11-13-5-7-16(30-13)17(27)28)26-19(23)24-18(22)25-20(26)8-2-1-3-9-20/h4-7,10H,1-3,8-9,11H2,(H,27,28)(H4,22,23,24,25).

What are the key properties of 5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid?

5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 431.88 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 169377329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).