[1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid

C22H21BN4O3 — CID 145205508

IUPAC[1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
SMILESCc1cc2c(B(O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)OCC2
InChIInChI=1S/C22H21BN4O3/c1-14-12-16-17(23(28)29)8-5-9-19(16)27(14)22-25-18-10-11-30-20(18)21(26-22)24-13-15-6-3-2-4-7-15/h2-9,12,28-29H,10-11,13H2,1H3,(H,24,25,26)
InChIKeyHZZTZZVBWJBUEG-UHFFFAOYSA-N
MW400.25 g/mol
LogP1.96
Rot. Bonds5

About [1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid

[1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid (PubChem CID 145205508) has the molecular formula C22H21BN4O3 and a molecular weight of 400.25 g/mol. Its IUPAC name is [1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
PubChem CID145205508
Molecular FormulaC22H21BN4O3
Molecular Weight400.25 g/mol
Exact Mass400.17
IUPAC Name[1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
SMILESCc1cc2c(B(O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)OCC2
InChIInChI=1S/C22H21BN4O3/c1-14-12-16-17(23(28)29)8-5-9-19(16)27(14)22-25-18-10-11-30-20(18)21(26-22)24-13-15-6-3-2-4-7-15/h2-9,12,28-29H,10-11,13H2,1H3,(H,24,25,26)
InChIKeyHZZTZZVBWJBUEG-UHFFFAOYSA-N
XLogP1.96
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145206016
[1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755497
[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
1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide
CID 155547513
N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 73052879
[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
1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 122685265
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118240512
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 118240009
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620

Frequently Asked Questions

What is the IUPAC name of [1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid?
The IUPAC name of [1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid (CID 145205508) is [1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid.
What is the SMILES notation for [1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid?
The canonical SMILES for [1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid is Cc1cc2c(B(O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)OCC2.
What is the InChIKey of [1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid?
The InChIKey is HZZTZZVBWJBUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BN4O3/c1-14-12-16-17(23(28)29)8-5-9-19(16)27(14)22-25-18-10-11-30-20(18)21(26-22)24-13-15-6-3-2-4-7-15/h2-9,12,28-29H,10-11,13H2,1H3,(H,24,25,26).
What are the key properties of [1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid?
[1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid has a molecular weight of 400.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid is sourced from PubChem (CID 145205508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).