[1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid

C23H25BN4O3 — CID 145205128

IUPAC[1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid
SMILESCC1Cc2c(B(O)O)cccc2N1c1nc2c(c(NCc3ccccc3)n1)OCCC2
InChIInChI=1S/C23H25BN4O3/c1-15-13-17-18(24(29)30)9-5-11-20(17)28(15)23-26-19-10-6-12-31-21(19)22(27-23)25-14-16-7-3-2-4-8-16/h2-5,7-9,11,15,29-30H,6,10,12-14H2,1H3,(H,25,26,27)
InChIKeyIZCWCRWAIXEYSR-UHFFFAOYSA-N
MW416.29 g/mol
LogP2.18
Rot. Bonds5

About [1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid

[1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid (PubChem CID 145205128) has the molecular formula C23H25BN4O3 and a molecular weight of 416.29 g/mol. Its IUPAC name is [1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid
PubChem CID145205128
Molecular FormulaC23H25BN4O3
Molecular Weight416.29 g/mol
Exact Mass416.20
IUPAC Name[1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid
SMILESCC1Cc2c(B(O)O)cccc2N1c1nc2c(c(NCc3ccccc3)n1)OCCC2
InChIInChI=1S/C23H25BN4O3/c1-15-13-17-18(24(29)30)9-5-11-20(17)28(15)23-26-19-10-6-12-31-21(19)22(27-23)25-14-16-7-3-2-4-8-16/h2-5,7-9,11,15,29-30H,6,10,12-14H2,1H3,(H,25,26,27)
InChIKeyIZCWCRWAIXEYSR-UHFFFAOYSA-N
XLogP2.18
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 52.18
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)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid?
The IUPAC name of [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) is [1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid.
What is the SMILES notation for [1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid?
The canonical SMILES for [1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid is CC1Cc2c(B(O)O)cccc2N1c1nc2c(c(NCc3ccccc3)n1)OCCC2.
What is the InChIKey of [1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid?
The InChIKey is IZCWCRWAIXEYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BN4O3/c1-15-13-17-18(24(29)30)9-5-11-20(17)28(15)23-26-19-10-6-12-31-21(19)22(27-23)25-14-16-7-3-2-4-8-16/h2-5,7-9,11,15,29-30H,6,10,12-14H2,1H3,(H,25,26,27).
What are the key properties of [1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid?
[1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid has a molecular weight of 416.29 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid is sourced from PubChem (CID 145205128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).