4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

C18H14ClFN4O3 — CID 143207209

About 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 143207209) has the molecular formula C18H14ClFN4O3 and a molecular weight of 388.79 g/mol. Its IUPAC name is 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
• PubChem CID: 143207209
• Molecular Formula: C18H14ClFN4O3
• Molecular Weight: 388.79 g/mol
• Exact Mass: 388.07
• IUPAC Name: 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
• SMILES: C=C(Cl)/C=C(\C(=C)F)c1nc2c(c(Nc3ccncc3C(=O)O)n1)COC2
• InChI: InChI=1S/C18H14ClFN4O3/c1-9(19)5-11(10(2)20)16-23-15-8-27-7-13(15)17(24-16)22-14-3-4-21-6-12(14)18(25)26/h3-6H,1-2,7-8H2,(H,25,26)(H,21,22,23,24)/b11-5+
• InChIKey: RLEFPJCTTMFXAX-VZUCSPMQSA-N
• XLogP: 3.96
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.79
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?

The IUPAC name of 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (CID 143207209) is 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid is C=C(Cl)/C=C(\C(=C)F)c1nc2c(c(Nc3ccncc3C(=O)O)n1)COC2.

What is the InChIKey of 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?

The InChIKey is RLEFPJCTTMFXAX-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H14ClFN4O3/c1-9(19)5-11(10(2)20)16-23-15-8-27-7-13(15)17(24-16)22-14-3-4-21-6-12(14)18(25)26/h3-6H,1-2,7-8H2,(H,25,26)(H,21,22,23,24)/b11-5+.

What are the key properties of 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?

4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 388.79 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 143207209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).