N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

C24H25ClFN5OS — CID 66584388

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESCSc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCCCC1
InChIInChI=1S/C24H25ClFN5OS/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)
InChIKeyWCHCZYPVQYSLDV-UHFFFAOYSA-N
MW486.02 g/mol
LogP5.87
Rot. Bonds7

About N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 66584388) has the molecular formula C24H25ClFN5OS and a molecular weight of 486.02 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
PubChem CID66584388
Molecular FormulaC24H25ClFN5OS
Molecular Weight486.02 g/mol
Exact Mass485.15
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESCSc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCCCC1
InChIInChI=1S/C24H25ClFN5OS/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)
InChIKeyWCHCZYPVQYSLDV-UHFFFAOYSA-N
XLogP5.87
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.87
H-Bond Donors ≤ 52
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 N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 66584388) is N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is CSc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCCCC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is WCHCZYPVQYSLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5OS/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 486.02 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 66584388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).