N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide

C22H22BrN5O — CID 59382717

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
SMILESCN1CCC(=CC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1
InChIInChI=1S/C22H22BrN5O/c1-28-9-7-15(8-10-28)11-21(29)26-18-5-6-20-19(13-18)22(25-14-24-20)27-17-4-2-3-16(23)12-17/h2-6,11-14H,7-10H2,1H3,(H,26,29)(H,24,25,27)
InChIKeyOKMIDUDTGABITG-UHFFFAOYSA-N
MW452.36 g/mol
LogP4.73
Rot. Bonds4

About N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide (PubChem CID 59382717) has the molecular formula C22H22BrN5O and a molecular weight of 452.36 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
PubChem CID59382717
Molecular FormulaC22H22BrN5O
Molecular Weight452.36 g/mol
Exact Mass451.10
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
SMILESCN1CCC(=CC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1
InChIInChI=1S/C22H22BrN5O/c1-28-9-7-15(8-10-28)11-21(29)26-18-5-6-20-19(13-18)22(25-14-24-20)27-17-4-2-3-16(23)12-17/h2-6,11-14H,7-10H2,1H3,(H,26,29)(H,24,25,27)
InChIKeyOKMIDUDTGABITG-UHFFFAOYSA-N
XLogP4.73
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide
CID 59382736
N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 144858484
4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid
CID 68981840
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54202462
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382779
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875
[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium
CID 75243949
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide
CID 5328962

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide (CID 59382717) is N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide is CN1CCC(=CC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide?
The InChIKey is OKMIDUDTGABITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O/c1-28-9-7-15(8-10-28)11-21(29)26-18-5-6-20-19(13-18)22(25-14-24-20)27-17-4-2-3-16(23)12-17/h2-6,11-14H,7-10H2,1H3,(H,26,29)(H,24,25,27).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide has a molecular weight of 452.36 g/mol, XLogP of 4.73, 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]-2-(1-methylpiperidin-4-ylidene)acetamide is sourced from PubChem (CID 59382717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).