CID 153471927

C22H20BN6O3 — CID 153471927

IUPAC—
SMILESCOc1cccnc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3[B]C=O)n1
InChIInChI=1S/C22H20BN6O3/c1-22(12-30)11-29(23-13-31)19-15(10-24)8-14(9-16(19)22)17-5-7-26-21(27-17)28-20-18(32-2)4-3-6-25-20/h3-9,13,30H,11-12H2,1-2H3,(H,25,26,27,28)/t22-/m1/s1
InChIKeyJMIQNHDPWATTEM-JOCHJYFZSA-N
MW427.25 g/mol
LogP2.04
Rot. Bonds7

About CID 153471927

CID 153471927 (PubChem CID 153471927) has the molecular formula C22H20BN6O3 and a molecular weight of 427.25 g/mol.

Molecular Properties

Compound NameCID 153471927
PubChem CID153471927
Molecular FormulaC22H20BN6O3
Molecular Weight427.25 g/mol
Exact Mass427.17
IUPAC Name—
SMILESCOc1cccnc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3[B]C=O)n1
InChIInChI=1S/C22H20BN6O3/c1-22(12-30)11-29(23-13-31)19-15(10-24)8-14(9-16(19)22)17-5-7-26-21(27-17)28-20-18(32-2)4-3-6-25-20/h3-9,13,30H,11-12H2,1-2H3,(H,25,26,27,28)/t22-/m1/s1
InChIKeyJMIQNHDPWATTEM-JOCHJYFZSA-N
XLogP2.04
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 149365579
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Frequently Asked Questions

What is the IUPAC name of CID 153471927?
The IUPAC name of CID 153471927 (CID 153471927) is not available.
What is the SMILES notation for CID 153471927?
The canonical SMILES for CID 153471927 is COc1cccnc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3[B]C=O)n1.
What is the InChIKey of CID 153471927?
The InChIKey is JMIQNHDPWATTEM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20BN6O3/c1-22(12-30)11-29(23-13-31)19-15(10-24)8-14(9-16(19)22)17-5-7-26-21(27-17)28-20-18(32-2)4-3-6-25-20/h3-9,13,30H,11-12H2,1-2H3,(H,25,26,27,28)/t22-/m1/s1.
What are the key properties of CID 153471927?
CID 153471927 has a molecular weight of 427.25 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153471927 is sourced from PubChem (CID 153471927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).