[4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid

C20H22BBrN4O — CID 59325452

IUPAC[4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(c2cccc(Nc3ncc4cc(Br)ccc4n3)c2)CC1
InChIInChI=1S/C20H22BBrN4O/c1-21(27)26-9-7-14(8-10-26)15-3-2-4-18(12-15)24-20-23-13-16-11-17(22)5-6-19(16)25-20/h2-6,11-14,27H,7-10H2,1H3,(H,23,24,25)
InChIKeySADQGJDBIKGWNB-UHFFFAOYSA-N
MW425.14 g/mol
LogP4.43
Rot. Bonds4

About [4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid

[4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid (PubChem CID 59325452) has the molecular formula C20H22BBrN4O and a molecular weight of 425.14 g/mol. Its IUPAC name is [4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid
PubChem CID59325452
Molecular FormulaC20H22BBrN4O
Molecular Weight425.14 g/mol
Exact Mass424.11
IUPAC Name[4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(c2cccc(Nc3ncc4cc(Br)ccc4n3)c2)CC1
InChIInChI=1S/C20H22BBrN4O/c1-21(27)26-9-7-14(8-10-26)15-3-2-4-18(12-15)24-20-23-13-16-11-17(22)5-6-19(16)25-20/h2-6,11-14,27H,7-10H2,1H3,(H,23,24,25)
InChIKeySADQGJDBIKGWNB-UHFFFAOYSA-N
XLogP4.43
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.14
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid (CID 59325452) is [4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(c2cccc(Nc3ncc4cc(Br)ccc4n3)c2)CC1.
What is the InChIKey of [4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid?
The InChIKey is SADQGJDBIKGWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BBrN4O/c1-21(27)26-9-7-14(8-10-26)15-3-2-4-18(12-15)24-20-23-13-16-11-17(22)5-6-19(16)25-20/h2-6,11-14,27H,7-10H2,1H3,(H,23,24,25).
What are the key properties of [4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid?
[4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid has a molecular weight of 425.14 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59325452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).