[3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C21H20BN5O3 — CID 145206207

IUPAC[3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCn1cc2c(C(N)=O)cccc2c1-c1nccc(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C21H20BN5O3/c1-27-12-17-15(6-3-7-16(17)20(23)28)19(27)21-24-9-8-18(26-21)25-11-13-4-2-5-14(10-13)22(29)30/h2-10,12,29-30H,11H2,1H3,(H2,23,28)(H,24,25,26)
InChIKeyXYXXCMAQDRWVKV-UHFFFAOYSA-N
MW401.24 g/mol
LogP1.03
Rot. Bonds6

About [3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145206207) has the molecular formula C21H20BN5O3 and a molecular weight of 401.24 g/mol. Its IUPAC name is [3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145206207
Molecular FormulaC21H20BN5O3
Molecular Weight401.24 g/mol
Exact Mass401.17
IUPAC Name[3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCn1cc2c(C(N)=O)cccc2c1-c1nccc(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C21H20BN5O3/c1-27-12-17-15(6-3-7-16(17)20(23)28)19(27)21-24-9-8-18(26-21)25-11-13-4-2-5-14(10-13)22(29)30/h2-10,12,29-30H,11H2,1H3,(H2,23,28)(H,24,25,26)
InChIKeyXYXXCMAQDRWVKV-UHFFFAOYSA-N
XLogP1.03
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 51.03
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

[2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid
CID 145205343
[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205562
[3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205083
[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755500
[3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205774
[3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755798
[3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755856
[3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205664
[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755592
[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
[3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755718
[3-[[[2-(8-carbamoylimidazo[1,5-a]pyridin-3-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205788

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145206207) is [3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is Cn1cc2c(C(N)=O)cccc2c1-c1nccc(NCc2cccc(B(O)O)c2)n1.
What is the InChIKey of [3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is XYXXCMAQDRWVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BN5O3/c1-27-12-17-15(6-3-7-16(17)20(23)28)19(27)21-24-9-8-18(26-21)25-11-13-4-2-5-14(10-13)22(29)30/h2-10,12,29-30H,11H2,1H3,(H2,23,28)(H,24,25,26).
What are the key properties of [3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 401.24 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145206207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).