[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid

C20H24BN5O5 — CID 168923444

IUPAC[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cc(B(O)O)c2nc(N3CCOCC3)nc(-c3ccncc3)c21
InChIInChI=1S/C20H24BN5O5/c1-20(2,3)31-19(27)26-12-14(21(28)29)16-17(26)15(13-4-6-22-7-5-13)23-18(24-16)25-8-10-30-11-9-25/h4-7,12,28-29H,8-11H2,1-3H3
InChIKeyJHUVIKHYKZYRBR-UHFFFAOYSA-N
MW425.25 g/mol
LogP0.79
Rot. Bonds3

About [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid

[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid (PubChem CID 168923444) has the molecular formula C20H24BN5O5 and a molecular weight of 425.25 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid
PubChem CID168923444
Molecular FormulaC20H24BN5O5
Molecular Weight425.25 g/mol
Exact Mass425.19
IUPAC Name[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cc(B(O)O)c2nc(N3CCOCC3)nc(-c3ccncc3)c21
InChIInChI=1S/C20H24BN5O5/c1-20(2,3)31-19(27)26-12-14(21(28)29)16-17(26)15(13-4-6-22-7-5-13)23-18(24-16)25-8-10-30-11-9-25/h4-7,12,28-29H,8-11H2,1-3H3
InChIKeyJHUVIKHYKZYRBR-UHFFFAOYSA-N
XLogP0.79
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.25
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid?
The IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid (CID 168923444) is [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid is CC(C)(C)OC(=O)n1cc(B(O)O)c2nc(N3CCOCC3)nc(-c3ccncc3)c21.
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid?
The InChIKey is JHUVIKHYKZYRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BN5O5/c1-20(2,3)31-19(27)26-12-14(21(28)29)16-17(26)15(13-4-6-22-7-5-13)23-18(24-16)25-8-10-30-11-9-25/h4-7,12,28-29H,8-11H2,1-3H3.
What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid?
[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid has a molecular weight of 425.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-7-yl]boronic acid is sourced from PubChem (CID 168923444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).