2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H22F2N6O6 — CID 77410637

About 2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 77410637) has the molecular formula C24H22F2N6O6 and a molecular weight of 528.47 g/mol. Its IUPAC name is 2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 77410637
• Molecular Formula: C24H22F2N6O6
• Molecular Weight: 528.47 g/mol
• Exact Mass: 528.16
• IUPAC Name: 2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: [H]/N=c1\c2cnn(-c3ccc(F)cc3F)c2ncn1N=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
• InChI: InChI=1S/C24H22F2N6O6/c25-13-3-6-17(16(26)7-13)32-23-15(9-30-32)22(27)31(11-28-23)29-8-12-1-4-14(5-2-12)37-24-21(36)20(35)19(34)18(10-33)38-24/h1-9,11,18-21,24,27,33-36H,10H2/b27-22+,29-8?
• InChIKey: LMHNKCJMAPTDAR-UCXJIFJZSA-N
• XLogP: 0.04
• TPSA: 171.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.47
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 77410637) is 2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is [H]/N=c1\c2cnn(-c3ccc(F)cc3F)c2ncn1N=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.

What is the InChIKey of 2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is LMHNKCJMAPTDAR-UCXJIFJZSA-N. The full InChI is InChI=1S/C24H22F2N6O6/c25-13-3-6-17(16(26)7-13)32-23-15(9-30-32)22(27)31(11-28-23)29-8-12-1-4-14(5-2-12)37-24-21(36)20(35)19(34)18(10-33)38-24/h1-9,11,18-21,24,27,33-36H,10H2/b27-22+,29-8?.

What are the key properties of 2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 528.47 g/mol, XLogP of 0.04, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 77410637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).