N-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide

C23H22BrN5O — CID 5328960

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide
SMILESO=C(C#CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C23H22BrN5O/c24-17-6-4-7-18(14-17)28-23-20-15-19(9-10-21(20)25-16-26-23)27-22(30)8-5-13-29-11-2-1-3-12-29/h4,6-7,9-10,14-16H,1-3,11-13H2,(H,27,30)(H,25,26,28)
InChIKeyBQMMBUOYOGSCCG-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.56
Rot. Bonds4

About N-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide (PubChem CID 5328960) has the molecular formula C23H22BrN5O and a molecular weight of 464.37 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide
PubChem CID5328960
Molecular FormulaC23H22BrN5O
Molecular Weight464.37 g/mol
Exact Mass463.10
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide
SMILESO=C(C#CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C23H22BrN5O/c24-17-6-4-7-18(14-17)28-23-20-15-19(9-10-21(20)25-16-26-23)27-22(30)8-5-13-29-11-2-1-3-12-29/h4,6-7,9-10,14-16H,1-3,11-13H2,(H,27,30)(H,25,26,28)
InChIKeyBQMMBUOYOGSCCG-UHFFFAOYSA-N
XLogP4.56
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide (CID 5328960) is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide is O=C(C#CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide?
The InChIKey is BQMMBUOYOGSCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O/c24-17-6-4-7-18(14-17)28-23-20-15-19(9-10-21(20)25-16-26-23)27-22(30)8-5-13-29-11-2-1-3-12-29/h4,6-7,9-10,14-16H,1-3,11-13H2,(H,27,30)(H,25,26,28).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide has a molecular weight of 464.37 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-ynamide is sourced from PubChem (CID 5328960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).