[1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid

C23H24BN5O2 — CID 145206084

IUPAC[1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
SMILESCc1cc2c(B(O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CN(C)C2
InChIInChI=1S/C23H24BN5O2/c1-15-11-17-19(24(30)31)9-6-10-21(17)29(15)23-26-20-14-28(2)13-18(20)22(27-23)25-12-16-7-4-3-5-8-16/h3-11,30-31H,12-14H2,1-2H3,(H,25,26,27)
InChIKeyUBAJJFOWMJBVTB-UHFFFAOYSA-N
MW413.29 g/mol
LogP1.97
Rot. Bonds5

About [1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid

[1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid (PubChem CID 145206084) has the molecular formula C23H24BN5O2 and a molecular weight of 413.29 g/mol. Its IUPAC name is [1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
PubChem CID145206084
Molecular FormulaC23H24BN5O2
Molecular Weight413.29 g/mol
Exact Mass413.20
IUPAC Name[1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
SMILESCc1cc2c(B(O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CN(C)C2
InChIInChI=1S/C23H24BN5O2/c1-15-11-17-19(24(30)31)9-6-10-21(17)29(15)23-26-20-14-28(2)13-18(20)22(27-23)25-12-16-7-4-3-5-8-16/h3-11,30-31H,12-14H2,1-2H3,(H,25,26,27)
InChIKeyUBAJJFOWMJBVTB-UHFFFAOYSA-N
XLogP1.97
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid?
The IUPAC name of [1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid (CID 145206084) is [1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid.
What is the SMILES notation for [1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid?
The canonical SMILES for [1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid is Cc1cc2c(B(O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CN(C)C2.
What is the InChIKey of [1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid?
The InChIKey is UBAJJFOWMJBVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BN5O2/c1-15-11-17-19(24(30)31)9-6-10-21(17)29(15)23-26-20-14-28(2)13-18(20)22(27-23)25-12-16-7-4-3-5-8-16/h3-11,30-31H,12-14H2,1-2H3,(H,25,26,27).
What are the key properties of [1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid?
[1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid has a molecular weight of 413.29 g/mol, XLogP of 1.97, 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-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid is sourced from PubChem (CID 145206084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).