[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid

C21H22BN5O2 — CID 145205824

IUPAC[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid
SMILESCc1cc2c(CN)cccc2n1-c1ncc(B(O)O)c(NCc2ccccc2)n1
InChIInChI=1S/C21H22BN5O2/c1-14-10-17-16(11-23)8-5-9-19(17)27(14)21-25-13-18(22(28)29)20(26-21)24-12-15-6-3-2-4-7-15/h2-10,13,28-29H,11-12,23H2,1H3,(H,24,25,26)
InChIKeyLYSITFTXVXNLGT-UHFFFAOYSA-N
MW387.25 g/mol
LogP1.48
Rot. Bonds6

About [2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid

[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid (PubChem CID 145205824) has the molecular formula C21H22BN5O2 and a molecular weight of 387.25 g/mol. Its IUPAC name is [2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid
PubChem CID145205824
Molecular FormulaC21H22BN5O2
Molecular Weight387.25 g/mol
Exact Mass387.19
IUPAC Name[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid
SMILESCc1cc2c(CN)cccc2n1-c1ncc(B(O)O)c(NCc2ccccc2)n1
InChIInChI=1S/C21H22BN5O2/c1-14-10-17-16(11-23)8-5-9-19(17)27(14)21-25-13-18(22(28)29)20(26-21)24-12-15-6-3-2-4-7-15/h2-10,13,28-29H,11-12,23H2,1H3,(H,24,25,26)
InChIKeyLYSITFTXVXNLGT-UHFFFAOYSA-N
XLogP1.48
TPSA109.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141106
[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
1-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141287
[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755843
1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile
CID 118141313
[1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145205508
[1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145206084
1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141378
1-[4-(benzylamino)-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141204
[1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145206016

Frequently Asked Questions

What is the IUPAC name of [2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid (CID 145205824) is [2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid is Cc1cc2c(CN)cccc2n1-c1ncc(B(O)O)c(NCc2ccccc2)n1.
What is the InChIKey of [2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid?
The InChIKey is LYSITFTXVXNLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BN5O2/c1-14-10-17-16(11-23)8-5-9-19(17)27(14)21-25-13-18(22(28)29)20(26-21)24-12-15-6-3-2-4-7-15/h2-10,13,28-29H,11-12,23H2,1H3,(H,24,25,26).
What are the key properties of [2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid?
[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid has a molecular weight of 387.25 g/mol, XLogP of 1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 145205824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).