3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide

C24H18N6O2 — CID 121273488

IUPAC3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(C(=O)Nc4ccccn4)c3)c2c1
InChIInChI=1S/C24H18N6O2/c1-2-6-22(31)28-18-10-11-20-19(14-18)23(27-15-26-20)29-17-8-5-7-16(13-17)24(32)30-21-9-3-4-12-25-21/h3-5,7-15H,1H3,(H,28,31)(H,25,30,32)(H,26,27,29)
InChIKeyKBQRAAHXVUPUAV-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.98
Rot. Bonds5

About 3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide

3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide (PubChem CID 121273488) has the molecular formula C24H18N6O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide
PubChem CID121273488
Molecular FormulaC24H18N6O2
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC Name3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(C(=O)Nc4ccccn4)c3)c2c1
InChIInChI=1S/C24H18N6O2/c1-2-6-22(31)28-18-10-11-20-19(14-18)23(27-15-26-20)29-17-8-5-7-16(13-17)24(32)30-21-9-3-4-12-25-21/h3-5,7-15H,1H3,(H,28,31)(H,25,30,32)(H,26,27,29)
InChIKeyKBQRAAHXVUPUAV-UHFFFAOYSA-N
XLogP3.98
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
3-[(3-bromobenzoyl)amino]-N-pyridin-2-ylbenzamide
CID 3548444
N-[4-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)quinazolin-6-yl]but-2-ynamide
CID 170109098
N-[4-[4-(5-methylpyrazin-2-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide
CID 162432035
1-(3-acetylphenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569443
N-[4-(3-chloroanilino)quinazolin-6-yl]-3,4-diethoxybenzamide
CID 146946385
1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
CID 44569793
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide
CID 5328962
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(quinazolin-4-ylamino)benzamide
CID 154873076
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]but-2-ynamide
CID 162431474
N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide
CID 162431941

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide?
The IUPAC name of 3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide (CID 121273488) is 3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide is CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(C(=O)Nc4ccccn4)c3)c2c1.
What is the InChIKey of 3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide?
The InChIKey is KBQRAAHXVUPUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O2/c1-2-6-22(31)28-18-10-11-20-19(14-18)23(27-15-26-20)29-17-8-5-7-16(13-17)24(32)30-21-9-3-4-12-25-21/h3-5,7-15H,1H3,(H,28,31)(H,25,30,32)(H,26,27,29).
What are the key properties of 3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide?
3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide has a molecular weight of 422.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121273488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).