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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 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
SMILESCOC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=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)
InChIKeyRYXGOXBTMYCSMN-UHFFFAOYSA-N
MW590.55 g/mol
LogP5.56
Rot. Bonds8

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 NameMethyl 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 CID151802475
Molecular FormulaC26H32FN6O7P
Molecular Weight590.55 g/mol
Exact Mass590.21
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=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)
InChIKeyRYXGOXBTMYCSMN-UHFFFAOYSA-N
XLogP5.56
TPSA179.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.55
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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).

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