[6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid

C18H24BN5O4 — CID 176673970

IUPAC[6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(B(O)O)cn1)N(c1ncccn1)C1CC1
InChIInChI=1S/C18H24BN5O4/c1-18(2,3)28-17(25)23(12-14-6-5-13(11-22-14)19(26)27)24(15-7-8-15)16-20-9-4-10-21-16/h4-6,9-11,15,26-27H,7-8,12H2,1-3H3
InChIKeyNACKQTYFQKZOKR-UHFFFAOYSA-N
MW385.23 g/mol
LogP0.87
Rot. Bonds6

About [6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid

[6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid (PubChem CID 176673970) has the molecular formula C18H24BN5O4 and a molecular weight of 385.23 g/mol. Its IUPAC name is [6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid
PubChem CID176673970
Molecular FormulaC18H24BN5O4
Molecular Weight385.23 g/mol
Exact Mass385.19
IUPAC Name[6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(B(O)O)cn1)N(c1ncccn1)C1CC1
InChIInChI=1S/C18H24BN5O4/c1-18(2,3)28-17(25)23(12-14-6-5-13(11-22-14)19(26)27)24(15-7-8-15)16-20-9-4-10-21-16/h4-6,9-11,15,26-27H,7-8,12H2,1-3H3
InChIKeyNACKQTYFQKZOKR-UHFFFAOYSA-N
XLogP0.87
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid with MolForge

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Related Compounds

[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
CID 66545386
5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazine-2-carboxylic acid;hydrobromide
CID 173253748
tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate
CID 165153021
[6-(2-methyl-2-trimethylsilyloxypropyl)-3-pyridinyl]boronic acid
CID 142382242
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742
[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid
CID 155897484
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75387475
ethyl N-cyclopropyl-N-(pyridin-2-ylmethyl)carbamate
CID 60665020
cis-(1R,2S)-N-cyclopropyl-2-methyl-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 94822499
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
tert-butyl N-cyclopropyl-N-pyrimidin-4-ylcarbamate
CID 67382235

Frequently Asked Questions

What is the IUPAC name of [6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid (CID 176673970) is [6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid is CC(C)(C)OC(=O)N(Cc1ccc(B(O)O)cn1)N(c1ncccn1)C1CC1.
What is the InChIKey of [6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid?
The InChIKey is NACKQTYFQKZOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN5O4/c1-18(2,3)28-17(25)23(12-14-6-5-13(11-22-14)19(26)27)24(15-7-8-15)16-20-9-4-10-21-16/h4-6,9-11,15,26-27H,7-8,12H2,1-3H3.
What are the key properties of [6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid?
[6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid has a molecular weight of 385.23 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 176673970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).