[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid

C12H16BN3O5 — CID 153352048

IUPAC[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid
SMILESCOc1ncc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C12H16BN3O5/c1-12(2,3)21-11(17)16-8(13(18)19)5-7-6-14-10(20-4)15-9(7)16/h5-6,18-19H,1-4H3
InChIKeyGWLZYTJQIVPJGX-UHFFFAOYSA-N
MW293.09 g/mol
LogP-0.10
Rot. Bonds2

About [2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid

[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid (PubChem CID 153352048) has the molecular formula C12H16BN3O5 and a molecular weight of 293.09 g/mol. Its IUPAC name is [2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid
PubChem CID153352048
Molecular FormulaC12H16BN3O5
Molecular Weight293.09 g/mol
Exact Mass293.12
IUPAC Name[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid
SMILESCOc1ncc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C12H16BN3O5/c1-12(2,3)21-11(17)16-8(13(18)19)5-7-6-14-10(20-4)15-9(7)16/h5-6,18-19H,1-4H3
InChIKeyGWLZYTJQIVPJGX-UHFFFAOYSA-N
XLogP-0.10
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.09
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid
CID 164556232
[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 174084344
[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57356814
[4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 58346965
[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 131364457
[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid
CID 140889370
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
[2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 175220618
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57355743
1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 160846133
[5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
CID 123134912

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid?
The IUPAC name of [2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid (CID 153352048) is [2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid.
What is the SMILES notation for [2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid?
The canonical SMILES for [2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid is COc1ncc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of [2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid?
The InChIKey is GWLZYTJQIVPJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BN3O5/c1-12(2,3)21-11(17)16-8(13(18)19)5-7-6-14-10(20-4)15-9(7)16/h5-6,18-19H,1-4H3.
What are the key properties of [2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid?
[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid has a molecular weight of 293.09 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid is sourced from PubChem (CID 153352048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).