[2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid

C21H19BFN5O3 — CID 145205343

IUPAC[2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid
SMILESCn1cc2c(C(N)=O)cccc2c1-c1ncc(B(O)O)c(NCc2cccc(F)c2)n1
InChIInChI=1S/C21H19BFN5O3/c1-28-11-16-14(6-3-7-15(16)19(24)29)18(28)21-26-10-17(22(30)31)20(27-21)25-9-12-4-2-5-13(23)8-12/h2-8,10-11,30-31H,9H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyXUIUPZYQTKUQLY-UHFFFAOYSA-N
MW419.23 g/mol
LogP1.17
Rot. Bonds6

About [2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid

[2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid (PubChem CID 145205343) has the molecular formula C21H19BFN5O3 and a molecular weight of 419.23 g/mol. Its IUPAC name is [2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid
PubChem CID145205343
Molecular FormulaC21H19BFN5O3
Molecular Weight419.23 g/mol
Exact Mass419.16
IUPAC Name[2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid
SMILESCn1cc2c(C(N)=O)cccc2c1-c1ncc(B(O)O)c(NCc2cccc(F)c2)n1
InChIInChI=1S/C21H19BFN5O3/c1-28-11-16-14(6-3-7-15(16)19(24)29)18(28)21-26-10-17(22(30)31)20(27-21)25-9-12-4-2-5-13(23)8-12/h2-8,10-11,30-31H,9H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyXUIUPZYQTKUQLY-UHFFFAOYSA-N
XLogP1.17
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206207
[2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid
CID 145205668
3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239739
[4-(benzylamino)-2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-5-yl]boronic acid
CID 145205215
[3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205774
1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141083
2-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzamide
CID 163209589
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 122685385
3-[4-[(3-fluorophenyl)methylamino]-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylimidazo[1,2-a]pyridine-8-carboxamide
CID 118240806
[3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205401
1-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-methylindole-4-carboxamide
CID 118141155
[3-[[[2-(7-carbamoyl-2-methyl-1H-indol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205322

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid (CID 145205343) is [2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid is Cn1cc2c(C(N)=O)cccc2c1-c1ncc(B(O)O)c(NCc2cccc(F)c2)n1.
What is the InChIKey of [2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid?
The InChIKey is XUIUPZYQTKUQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BFN5O3/c1-28-11-16-14(6-3-7-15(16)19(24)29)18(28)21-26-10-17(22(30)31)20(27-21)25-9-12-4-2-5-13(23)8-12/h2-8,10-11,30-31H,9H2,1H3,(H2,24,29)(H,25,26,27).
What are the key properties of [2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid?
[2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid has a molecular weight of 419.23 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 145205343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).