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

C24H19N5O2 — CID 121273423

IUPAC4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)Nc1ccc2nccc(Nc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIInChI=1S/C24H19N5O2/c1-2-23(30)28-18-10-11-20-19(15-18)21(12-14-25-20)27-17-8-6-16(7-9-17)24(31)29-22-5-3-4-13-26-22/h2-15H,1H2,(H,25,27)(H,28,30)(H,26,29,31)
InChIKeyDDINTJGRZVZLFZ-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.75
Rot. Bonds6

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

4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide (PubChem CID 121273423) has the molecular formula C24H19N5O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide
PubChem CID121273423
Molecular FormulaC24H19N5O2
Molecular Weight409.45 g/mol
Exact Mass409.15
IUPAC Name4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)Nc1ccc2nccc(Nc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIInChI=1S/C24H19N5O2/c1-2-23(30)28-18-10-11-20-19(15-18)21(12-14-25-20)27-17-8-6-16(7-9-17)24(31)29-22-5-3-4-13-26-22/h2-15H,1H2,(H,25,27)(H,28,30)(H,26,29,31)
InChIKeyDDINTJGRZVZLFZ-UHFFFAOYSA-N
XLogP4.75
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide (CID 121273423) is 4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide is C=CC(=O)Nc1ccc2nccc(Nc3ccc(C(=O)Nc4ccccn4)cc3)c2c1.
What is the InChIKey of 4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide?
The InChIKey is DDINTJGRZVZLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2/c1-2-23(30)28-18-10-11-20-19(15-18)21(12-14-25-20)27-17-8-6-16(7-9-17)24(31)29-22-5-3-4-13-26-22/h2-15H,1H2,(H,25,27)(H,28,30)(H,26,29,31).
What are the key properties of 4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide?
4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide has a molecular weight of 409.45 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121273423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).