2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde

C24H29F2N6O4S+ — CID 123141979

About 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde

2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde (PubChem CID 123141979) has the molecular formula C24H29F2N6O4S+ and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde
• PubChem CID: 123141979
• Molecular Formula: C24H29F2N6O4S+
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.19
• IUPAC Name: 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde
• SMILES: CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2c(n1)[N+](C)(C1CC(OCC=O)C(O)C1O)N=N2
• InChI: InChI=1S/C24H29F2N6O4S/c1-3-8-37-24-28-22(27-16-10-13(16)12-4-5-14(25)15(26)9-12)19-23(29-24)32(2,31-30-19)17-11-18(36-7-6-33)21(35)20(17)34/h4-6,9,13,16-18,20-21,34-35H,3,7-8,10-11H2,1-2H3,(H,27,28,29)/q+1
• InChIKey: IFZMIPQTEYEAGL-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 129.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde?

The IUPAC name of 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde (CID 123141979) is 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde.

What is the SMILES notation for 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde?

The canonical SMILES for 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde is CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2c(n1)[N+](C)(C1CC(OCC=O)C(O)C1O)N=N2.

What is the InChIKey of 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde?

The InChIKey is IFZMIPQTEYEAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N6O4S/c1-3-8-37-24-28-22(27-16-10-13(16)12-4-5-14(25)15(26)9-12)19-23(29-24)32(2,31-30-19)17-11-18(36-7-6-33)21(35)20(17)34/h4-6,9,13,16-18,20-21,34-35H,3,7-8,10-11H2,1-2H3,(H,27,28,29)/q+1.

What are the key properties of 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde?

2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde has a molecular weight of 535.60 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-ium-3-yl]-2,3-dihydroxycyclopentyl]oxyacetaldehyde is sourced from PubChem (CID 123141979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).