[3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C20H18BN7O4 — CID 145205083

IUPAC[3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESNC(=O)c1cc(NCc2cccc(B(O)O)c2)nc(-c2[nH]nc3c(C(N)=O)cccc23)n1
InChIInChI=1S/C20H18BN7O4/c22-18(29)13-6-2-5-12-16(13)27-28-17(12)20-25-14(19(23)30)8-15(26-20)24-9-10-3-1-4-11(7-10)21(31)32/h1-8,31-32H,9H2,(H2,22,29)(H2,23,30)(H,27,28)(H,24,25,26)
InChIKeyHAMMIFXOZTWTAR-UHFFFAOYSA-N
MW431.22 g/mol
LogP-0.49
Rot. Bonds7

About [3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205083) has the molecular formula C20H18BN7O4 and a molecular weight of 431.22 g/mol. Its IUPAC name is [3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145205083
Molecular FormulaC20H18BN7O4
Molecular Weight431.22 g/mol
Exact Mass431.15
IUPAC Name[3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESNC(=O)c1cc(NCc2cccc(B(O)O)c2)nc(-c2[nH]nc3c(C(N)=O)cccc23)n1
InChIInChI=1S/C20H18BN7O4/c22-18(29)13-6-2-5-12-16(13)27-28-17(12)20-25-14(19(23)30)8-15(26-20)24-9-10-3-1-4-11(7-10)21(31)32/h1-8,31-32H,9H2,(H2,22,29)(H2,23,30)(H,27,28)(H,24,25,26)
InChIKeyHAMMIFXOZTWTAR-UHFFFAOYSA-N
XLogP-0.49
TPSA193.13 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid with MolForge

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Related Compounds

[6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid
CID 145205512
[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-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205664
[3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206207
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]-2H-indazole-7-carboxamide
CID 122685453
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2H-indazole-7-carboxamide
CID 118239953
[6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid
CID 145205492
[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-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755500
[3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205198
[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205342
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205380

Frequently Asked Questions

What is the IUPAC name of [3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205083) is [3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is NC(=O)c1cc(NCc2cccc(B(O)O)c2)nc(-c2[nH]nc3c(C(N)=O)cccc23)n1.
What is the InChIKey of [3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is HAMMIFXOZTWTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BN7O4/c22-18(29)13-6-2-5-12-16(13)27-28-17(12)20-25-14(19(23)30)8-15(26-20)24-9-10-3-1-4-11(7-10)21(31)32/h1-8,31-32H,9H2,(H2,22,29)(H2,23,30)(H,27,28)(H,24,25,26).
What are the key properties of [3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 431.22 g/mol, XLogP of -0.49, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).