[3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

C23H27BN6O3 — CID 140755490

IUPAC[3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCOCc1cccc2c1cc(C)n2-c1nnc(N(C)C)c(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C23H27BN6O3/c1-15-11-19-17(14-33-4)8-6-10-20(19)30(15)23-26-21(22(27-28-23)29(2)3)25-13-16-7-5-9-18(12-16)24(31)32/h5-12,31-32H,13-14H2,1-4H3,(H,25,26,28)
InChIKeyUOSBNJZZVIPGFG-UHFFFAOYSA-N
MW446.32 g/mol
LogP1.63
Rot. Bonds8

About [3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

[3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (PubChem CID 140755490) has the molecular formula C23H27BN6O3 and a molecular weight of 446.32 g/mol. Its IUPAC name is [3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
PubChem CID140755490
Molecular FormulaC23H27BN6O3
Molecular Weight446.32 g/mol
Exact Mass446.22
IUPAC Name[3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCOCc1cccc2c1cc(C)n2-c1nnc(N(C)C)c(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C23H27BN6O3/c1-15-11-19-17(14-33-4)8-6-10-20(19)30(15)23-26-21(22(27-28-23)29(2)3)25-13-16-7-5-9-18(12-16)24(31)32/h5-12,31-32H,13-14H2,1-4H3,(H,25,26,28)
InChIKeyUOSBNJZZVIPGFG-UHFFFAOYSA-N
XLogP1.63
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755610
[3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755723
[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755843
[1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755497
[3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755635
[3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755856
1-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141287
[3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755846
[3-[[[2-[4-(aminomethyl)-2-methylindol-1-yl]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205192
[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid
CID 145205824
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
[2-[4-(aminomethyl)-2-methylindol-1-yl]-6-(benzylamino)pyrimidin-4-yl]boronic acid
CID 145205496

Frequently Asked Questions

What is the IUPAC name of [3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (CID 140755490) is [3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is COCc1cccc2c1cc(C)n2-c1nnc(N(C)C)c(NCc2cccc(B(O)O)c2)n1.
What is the InChIKey of [3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is UOSBNJZZVIPGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN6O3/c1-15-11-19-17(14-33-4)8-6-10-20(19)30(15)23-26-21(22(27-28-23)29(2)3)25-13-16-7-5-9-18(12-16)24(31)32/h5-12,31-32H,13-14H2,1-4H3,(H,25,26,28).
What are the key properties of [3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
[3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 446.32 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140755490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).