[4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid

C20H17BN4O3S — CID 165130569

IUPAC[4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid
SMILESO=C(Nc1csc2c(NCc3ccc(B(O)O)cc3)ncnc12)c1ccccc1
InChIInChI=1S/C20H17BN4O3S/c26-20(14-4-2-1-3-5-14)25-16-11-29-18-17(16)23-12-24-19(18)22-10-13-6-8-15(9-7-13)21(27)28/h1-9,11-12,27-28H,10H2,(H,25,26)(H,22,23,24)
InChIKeyXCKJEPVPWUWJCS-UHFFFAOYSA-N
MW404.26 g/mol
LogP2.24
Rot. Bonds6

About [4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid

[4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid (PubChem CID 165130569) has the molecular formula C20H17BN4O3S and a molecular weight of 404.26 g/mol. Its IUPAC name is [4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid
PubChem CID165130569
Molecular FormulaC20H17BN4O3S
Molecular Weight404.26 g/mol
Exact Mass404.11
IUPAC Name[4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid
SMILESO=C(Nc1csc2c(NCc3ccc(B(O)O)cc3)ncnc12)c1ccccc1
InChIInChI=1S/C20H17BN4O3S/c26-20(14-4-2-1-3-5-14)25-16-11-29-18-17(16)23-12-24-19(18)22-10-13-6-8-15(9-7-13)21(27)28/h1-9,11-12,27-28H,10H2,(H,25,26)(H,22,23,24)
InChIKeyXCKJEPVPWUWJCS-UHFFFAOYSA-N
XLogP2.24
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.24
H-Bond Donors ≤ 54
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 [4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid (CID 165130569) is [4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid is O=C(Nc1csc2c(NCc3ccc(B(O)O)cc3)ncnc12)c1ccccc1.
What is the InChIKey of [4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is XCKJEPVPWUWJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BN4O3S/c26-20(14-4-2-1-3-5-14)25-16-11-29-18-17(16)23-12-24-19(18)22-10-13-6-8-15(9-7-13)21(27)28/h1-9,11-12,27-28H,10H2,(H,25,26)(H,22,23,24).
What are the key properties of [4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid?
[4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 404.26 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 165130569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).