[1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid

C21H25BN6O2 — CID 140755775

IUPAC[1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid
SMILESCC1Cc2c(B(O)O)cccc2N1c1nc(NCc2ccccc2)nc(N(C)C)n1
InChIInChI=1S/C21H25BN6O2/c1-14-12-16-17(22(29)30)10-7-11-18(16)28(14)21-25-19(24-20(26-21)27(2)3)23-13-15-8-5-4-6-9-15/h4-11,14,29-30H,12-13H2,1-3H3,(H,23,24,25,26)
InChIKeyMSMSNAXSKPSUTH-UHFFFAOYSA-N
MW404.28 g/mol
LogP1.31
Rot. Bonds6

About [1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid

[1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid (PubChem CID 140755775) has the molecular formula C21H25BN6O2 and a molecular weight of 404.28 g/mol. Its IUPAC name is [1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid
PubChem CID140755775
Molecular FormulaC21H25BN6O2
Molecular Weight404.28 g/mol
Exact Mass404.21
IUPAC Name[1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid
SMILESCC1Cc2c(B(O)O)cccc2N1c1nc(NCc2ccccc2)nc(N(C)C)n1
InChIInChI=1S/C21H25BN6O2/c1-14-12-16-17(22(29)30)10-7-11-18(16)28(14)21-25-19(24-20(26-21)27(2)3)23-13-15-8-5-4-6-9-15/h4-11,14,29-30H,12-13H2,1-3H3,(H,23,24,25,26)
InChIKeyMSMSNAXSKPSUTH-UHFFFAOYSA-N
XLogP1.31
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 51.31
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

[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
[1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid
CID 145205128
[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-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206213
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205924
4-chloro-N,N-dimethyl-6-(2-methyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-amine
CID 62869999
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205993
[3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755856
[3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205955
2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136691673
6-N-benzyl-4-N-[(E)-benzylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 146051345
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871

Frequently Asked Questions

What is the IUPAC name of [1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid?
The IUPAC name of [1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid (CID 140755775) is [1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid.
What is the SMILES notation for [1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid?
The canonical SMILES for [1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid is CC1Cc2c(B(O)O)cccc2N1c1nc(NCc2ccccc2)nc(N(C)C)n1.
What is the InChIKey of [1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid?
The InChIKey is MSMSNAXSKPSUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN6O2/c1-14-12-16-17(22(29)30)10-7-11-18(16)28(14)21-25-19(24-20(26-21)27(2)3)23-13-15-8-5-4-6-9-15/h4-11,14,29-30H,12-13H2,1-3H3,(H,23,24,25,26).
What are the key properties of [1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid?
[1-[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid has a molecular weight of 404.28 g/mol, XLogP of 1.31, 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)-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid is sourced from PubChem (CID 140755775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).