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

C26H29ClFN5OS — CID 11684949

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
SMILESCSc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CCCN1CCCCC1
InChIInChI=1S/C26H29ClFN5OS/c1-35-24-16-22-19(26(30-17-29-22)31-18-9-10-21(28)20(27)14-18)15-23(24)32-25(34)8-4-2-5-11-33-12-6-3-7-13-33/h4,8-10,14-17H,2-3,5-7,11-13H2,1H3,(H,32,34)(H,29,30,31)/b8-4+
InChIKeyZRCLQHLSMDUVLP-XBXARRHUSA-N
MW514.07 g/mol
LogP6.65
Rot. Bonds9

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide (PubChem CID 11684949) has the molecular formula C26H29ClFN5OS and a molecular weight of 514.07 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
PubChem CID11684949
Molecular FormulaC26H29ClFN5OS
Molecular Weight514.07 g/mol
Exact Mass513.18
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
SMILESCSc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CCCN1CCCCC1
InChIInChI=1S/C26H29ClFN5OS/c1-35-24-16-22-19(26(30-17-29-22)31-18-9-10-21(28)20(27)14-18)15-23(24)32-25(34)8-4-2-5-11-33-12-6-3-7-13-33/h4,8-10,14-17H,2-3,5-7,11-13H2,1H3,(H,32,34)(H,29,30,31)/b8-4+
InChIKeyZRCLQHLSMDUVLP-XBXARRHUSA-N
XLogP6.65
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide (CID 11684949) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide is CSc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CCCN1CCCCC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide?
The InChIKey is ZRCLQHLSMDUVLP-XBXARRHUSA-N. The full InChI is InChI=1S/C26H29ClFN5OS/c1-35-24-16-22-19(26(30-17-29-22)31-18-9-10-21(28)20(27)14-18)15-23(24)32-25(34)8-4-2-5-11-33-12-6-3-7-13-33/h4,8-10,14-17H,2-3,5-7,11-13H2,1H3,(H,32,34)(H,29,30,31)/b8-4+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide has a molecular weight of 514.07 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide is sourced from PubChem (CID 11684949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).