[1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid

C20H21BN6O2 — CID 145205135

IUPAC[1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid
SMILESCN(C)c1cc(NCc2ccccc2)nc(-n2ncc3c(B(O)O)cccc32)n1
InChIInChI=1S/C20H21BN6O2/c1-26(2)19-11-18(22-12-14-7-4-3-5-8-14)24-20(25-19)27-17-10-6-9-16(21(28)29)15(17)13-23-27/h3-11,13,28-29H,12H2,1-2H3,(H,22,24,25)
InChIKeyYVJIJXWBUCRJMT-UHFFFAOYSA-N
MW388.24 g/mol
LogP1.17
Rot. Bonds6

About [1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid

[1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid (PubChem CID 145205135) has the molecular formula C20H21BN6O2 and a molecular weight of 388.24 g/mol. Its IUPAC name is [1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid
PubChem CID145205135
Molecular FormulaC20H21BN6O2
Molecular Weight388.24 g/mol
Exact Mass388.18
IUPAC Name[1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid
SMILESCN(C)c1cc(NCc2ccccc2)nc(-n2ncc3c(B(O)O)cccc32)n1
InChIInChI=1S/C20H21BN6O2/c1-26(2)19-11-18(22-12-14-7-4-3-5-8-14)24-20(25-19)27-17-10-6-9-16(21(28)29)15(17)13-23-27/h3-11,13,28-29H,12H2,1-2H3,(H,22,24,25)
InChIKeyYVJIJXWBUCRJMT-UHFFFAOYSA-N
XLogP1.17
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid?
The IUPAC name of [1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid (CID 145205135) is [1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid.
What is the SMILES notation for [1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid?
The canonical SMILES for [1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid is CN(C)c1cc(NCc2ccccc2)nc(-n2ncc3c(B(O)O)cccc32)n1.
What is the InChIKey of [1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid?
The InChIKey is YVJIJXWBUCRJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN6O2/c1-26(2)19-11-18(22-12-14-7-4-3-5-8-14)24-20(25-19)27-17-10-6-9-16(21(28)29)15(17)13-23-27/h3-11,13,28-29H,12H2,1-2H3,(H,22,24,25).
What are the key properties of [1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid?
[1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid has a molecular weight of 388.24 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid is sourced from PubChem (CID 145205135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).