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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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).