acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C17H20BN5O4 — CID 165130533

IUPACacetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCC=O.CNC(=O)c1c[nH]c2c(NCc3ccc(B(O)O)cc3)ncnc12
InChIInChI=1S/C15H16BN5O3.C2H4O/c1-17-15(22)11-7-18-13-12(11)20-8-21-14(13)19-6-9-2-4-10(5-3-9)16(23)24;1-2-3/h2-5,7-8,18,23-24H,6H2,1H3,(H,17,22)(H,19,20,21);2H,1H3
InChIKeyNEBKBMNXZDCREE-UHFFFAOYSA-N
MW369.19 g/mol
LogP-0.19
Rot. Bonds5

About acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 165130533) has the molecular formula C17H20BN5O4 and a molecular weight of 369.19 g/mol. Its IUPAC name is acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Nameacetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID165130533
Molecular FormulaC17H20BN5O4
Molecular Weight369.19 g/mol
Exact Mass369.16
IUPAC Nameacetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCC=O.CNC(=O)c1c[nH]c2c(NCc3ccc(B(O)O)cc3)ncnc12
InChIInChI=1S/C15H16BN5O3.C2H4O/c1-17-15(22)11-7-18-13-12(11)20-8-21-14(13)19-6-9-2-4-10(5-3-9)16(23)24;1-2-3/h2-5,7-8,18,23-24H,6H2,1H3,(H,17,22)(H,19,20,21);2H,1H3
InChIKeyNEBKBMNXZDCREE-UHFFFAOYSA-N
XLogP-0.19
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-methylformamide;[4-[[(7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]methylphosphinous acid
CID 165397879
7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid
CID 59802106
[4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid
CID 165130518
[4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid
CID 165130569
[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid
CID 158510752
4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 59802018
[4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid
CID 165130478
[4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid
CID 165130507
[4-[[(4-fluorobenzoyl)amino]methyl]phenyl]boronic acid
CID 140784388
6-[(4-hydroxyphenyl)methylamino]-N-methylpyridazine-3-carboxamide
CID 115669027
ethane;[4-(methylcarbamoyl)phenyl]boronic acid
CID 145286024
ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid
CID 165397860

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 165130533) is acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is CC=O.CNC(=O)c1c[nH]c2c(NCc3ccc(B(O)O)cc3)ncnc12.
What is the InChIKey of acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is NEBKBMNXZDCREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BN5O3.C2H4O/c1-17-15(22)11-7-18-13-12(11)20-8-21-14(13)19-6-9-2-4-10(5-3-9)16(23)24;1-2-3/h2-5,7-8,18,23-24H,6H2,1H3,(H,17,22)(H,19,20,21);2H,1H3.
What are the key properties of acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 369.19 g/mol, XLogP of -0.19, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 165130533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).