N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide

C24H25BrN6O — CID 5328964

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide
SMILESCCN1CCN(CC#CC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1
InChIInChI=1S/C24H25BrN6O/c1-2-30-11-13-31(14-12-30)10-4-7-23(32)28-20-8-9-22-21(16-20)24(27-17-26-22)29-19-6-3-5-18(25)15-19/h3,5-6,8-9,15-17H,2,10-14H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyJEZCURNCWCILAV-UHFFFAOYSA-N
MW493.41 g/mol
LogP3.72
Rot. Bonds5

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

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide (PubChem CID 5328964) has the molecular formula C24H25BrN6O and a molecular weight of 493.41 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide
PubChem CID5328964
Molecular FormulaC24H25BrN6O
Molecular Weight493.41 g/mol
Exact Mass492.13
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide
SMILESCCN1CCN(CC#CC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1
InChIInChI=1S/C24H25BrN6O/c1-2-30-11-13-31(14-12-30)10-4-7-23(32)28-20-8-9-22-21(16-20)24(27-17-26-22)29-19-6-3-5-18(25)15-19/h3,5-6,8-9,15-17H,2,10-14H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyJEZCURNCWCILAV-UHFFFAOYSA-N
XLogP3.72
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-ethylpiperazin-1-yl)but-2-ynamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide (CID 5328964) is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide is CCN1CCN(CC#CC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide?
The InChIKey is JEZCURNCWCILAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O/c1-2-30-11-13-31(14-12-30)10-4-7-23(32)28-20-8-9-22-21(16-20)24(27-17-26-22)29-19-6-3-5-18(25)15-19/h3,5-6,8-9,15-17H,2,10-14H2,1H3,(H,28,32)(H,26,27,29).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide has a molecular weight of 493.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(4-ethylpiperazin-1-yl)but-2-ynamide is sourced from PubChem (CID 5328964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).