(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide

C25H27ClFN5OS — CID 11706012

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
SMILESCSc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CCN1CCCCC1
InChIInChI=1S/C25H27ClFN5OS/c1-34-23-15-21-18(25(29-16-28-21)30-17-8-9-20(27)19(26)13-17)14-22(23)31-24(33)7-3-6-12-32-10-4-2-5-11-32/h3,7-9,13-16H,2,4-6,10-12H2,1H3,(H,31,33)(H,28,29,30)/b7-3+
InChIKeyAGUFCCWPWNOHFE-XVNBXDOJSA-N
MW500.04 g/mol
LogP6.26
Rot. Bonds8

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide (PubChem CID 11706012) has the molecular formula C25H27ClFN5OS and a molecular weight of 500.04 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
PubChem CID11706012
Molecular FormulaC25H27ClFN5OS
Molecular Weight500.04 g/mol
Exact Mass499.16
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
SMILESCSc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CCN1CCCCC1
InChIInChI=1S/C25H27ClFN5OS/c1-34-23-15-21-18(25(29-16-28-21)30-17-8-9-20(27)19(26)13-17)14-22(23)31-24(33)7-3-6-12-32-10-4-2-5-11-32/h3,7-9,13-16H,2,4-6,10-12H2,1H3,(H,31,33)(H,28,29,30)/b7-3+
InChIKeyAGUFCCWPWNOHFE-XVNBXDOJSA-N
XLogP6.26
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide with MolForge

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
CID 73032044
N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
CID 73024755
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
CID 73027065
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 66584282
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11504795
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide
CID 123285497
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)but-2-enamide
CID 123365106
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 75304233

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide (CID 11706012) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide is CSc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CCN1CCCCC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide?
The InChIKey is AGUFCCWPWNOHFE-XVNBXDOJSA-N. The full InChI is InChI=1S/C25H27ClFN5OS/c1-34-23-15-21-18(25(29-16-28-21)30-17-8-9-20(27)19(26)13-17)14-22(23)31-24(33)7-3-6-12-32-10-4-2-5-11-32/h3,7-9,13-16H,2,4-6,10-12H2,1H3,(H,31,33)(H,28,29,30)/b7-3+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide has a molecular weight of 500.04 g/mol, XLogP of 6.26, 8 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]-5-piperidin-1-ylpent-2-enamide is sourced from PubChem (CID 11706012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).