[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'}

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Related Compounds

[1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205742
[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205106
[1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205676
[2-[4-(aminomethyl)-2-methylindol-1-yl]-6-(benzylamino)pyrimidin-4-yl]boronic acid
CID 145205496
[1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755497
6-N-benzyl-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 102080311
1-[4-(benzylamino)-5-methoxy-6-methylpyrimidin-2-yl]indazole-4-carboxamide
CID 118141161
N-benzyl-2-methyl-6-phenylpyrimidin-4-amine
CID 16957885
6-N-benzyl-2-methyl-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 112871547
4-N-benzyl-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
CID 112870518
[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755843
[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid
CID 145205824

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).