methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate

C26H32FN6O7P — CID 151802475

About methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate

methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate (PubChem CID 151802475) has the molecular formula C26H32FN6O7P and a molecular weight of 590.55 g/mol. Its IUPAC name is methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
• PubChem CID: 151802475
• Molecular Formula: C26H32FN6O7P
• Molecular Weight: 590.55 g/mol
• Exact Mass: 590.21
• IUPAC Name: methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
• SMILES: COC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c3)c3onc(N)c23)c(F)cc1N
• InChI: InChI=1S/C26H32FN6O7P/c1-25(2,3)39-41(35,40-26(4,5)6)37-13-33-12-14(10-31-33)17-11-30-21(20-22(17)38-32-23(20)29)15-8-16(24(34)36-7)19(28)9-18(15)27/h8-12H,13,28H2,1-7H3,(H2,29,32)
• InChIKey: RYXGOXBTMYCSMN-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 179.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?

The IUPAC name of methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate (CID 151802475) is methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate.

What is the SMILES notation for methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?

The canonical SMILES for methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate is COC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c3)c3onc(N)c23)c(F)cc1N.

What is the InChIKey of methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?

The InChIKey is RYXGOXBTMYCSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN6O7P/c1-25(2,3)39-41(35,40-26(4,5)6)37-13-33-12-14(10-31-33)17-11-30-21(20-22(17)38-32-23(20)29)15-8-16(24(34)36-7)19(28)9-18(15)27/h8-12H,13,28H2,1-7H3,(H2,29,32).

What are the key properties of methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?

methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate has a molecular weight of 590.55 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-5-[3-amino-7-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate is sourced from PubChem (CID 151802475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).