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

C22H24BN7O3 — CID 140755856

IUPAC[3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccc(B(O)O)c2)nc(N(C)C)n1
InChIInChI=1S/C22H24BN7O3/c1-13-10-17-16(19(24)31)8-5-9-18(17)30(13)22-27-20(26-21(28-22)29(2)3)25-12-14-6-4-7-15(11-14)23(32)33/h4-11,32-33H,12H2,1-3H3,(H2,24,31)(H,25,26,27,28)
InChIKeyUNVRLIBWWJTXSU-UHFFFAOYSA-N
MW445.29 g/mol
LogP0.58
Rot. Bonds7

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

[3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid (PubChem CID 140755856) has the molecular formula C22H24BN7O3 and a molecular weight of 445.29 g/mol. Its IUPAC name is [3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
PubChem CID140755856
Molecular FormulaC22H24BN7O3
Molecular Weight445.29 g/mol
Exact Mass445.20
IUPAC Name[3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccc(B(O)O)c2)nc(N(C)C)n1
InChIInChI=1S/C22H24BN7O3/c1-13-10-17-16(19(24)31)8-5-9-18(17)30(13)22-27-20(26-21(28-22)29(2)3)25-12-14-6-4-7-15(11-14)23(32)33/h4-11,32-33H,12H2,1-3H3,(H2,24,31)(H,25,26,27,28)
InChIKeyUNVRLIBWWJTXSU-UHFFFAOYSA-N
XLogP0.58
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
[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
[3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206221
[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
1-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-methylindole-4-carboxamide
CID 118141155
[3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755635
1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141083
[3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755490
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685291
tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate
CID 118152034
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685590
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 118240009

Frequently Asked Questions

What is the IUPAC name of [3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid (CID 140755856) is [3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid is Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccc(B(O)O)c2)nc(N(C)C)n1.
What is the InChIKey of [3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is UNVRLIBWWJTXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BN7O3/c1-13-10-17-16(19(24)31)8-5-9-18(17)30(13)22-27-20(26-21(28-22)29(2)3)25-12-14-6-4-7-15(11-14)23(32)33/h4-11,32-33H,12H2,1-3H3,(H2,24,31)(H,25,26,27,28).
What are the key properties of [3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?
[3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 445.29 g/mol, XLogP of 0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140755856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).