4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide

C23H18N6O2 — CID 121273453

IUPAC4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIInChI=1S/C23H18N6O2/c1-2-21(30)27-17-10-11-19-18(13-17)22(26-14-25-19)28-16-8-6-15(7-9-16)23(31)29-20-5-3-4-12-24-20/h2-14H,1H2,(H,27,30)(H,24,29,31)(H,25,26,28)
InChIKeyJQOSYJIAJCUPLO-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.15
Rot. Bonds6

About 4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide

4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide (PubChem CID 121273453) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide
PubChem CID121273453
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIInChI=1S/C23H18N6O2/c1-2-21(30)27-17-10-11-19-18(13-17)22(26-14-25-19)28-16-8-6-15(7-9-16)23(31)29-20-5-3-4-12-24-20/h2-14H,1H2,(H,27,30)(H,24,29,31)(H,25,26,28)
InChIKeyJQOSYJIAJCUPLO-UHFFFAOYSA-N
XLogP4.15
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide (CID 121273453) is 4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide is C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(=O)Nc4ccccn4)cc3)c2c1.
What is the InChIKey of 4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide?
The InChIKey is JQOSYJIAJCUPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c1-2-21(30)27-17-10-11-19-18(13-17)22(26-14-25-19)28-16-8-6-15(7-9-16)23(31)29-20-5-3-4-12-24-20/h2-14H,1H2,(H,27,30)(H,24,29,31)(H,25,26,28).
What are the key properties of 4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide?
4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide has a molecular weight of 410.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(prop-2-enoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121273453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).