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

C25H26ClF2N5OS — CID 66584342

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESO=C(C=CCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1SCCF
InChIInChI=1S/C25H26ClF2N5OS/c26-19-13-17(6-7-20(19)28)31-25-18-14-22(23(35-12-8-27)15-21(18)29-16-30-25)32-24(34)5-4-11-33-9-2-1-3-10-33/h4-7,13-16H,1-3,8-12H2,(H,32,34)(H,29,30,31)
InChIKeyYIRMJUMHPHHBCF-UHFFFAOYSA-N
MW518.03 g/mol
LogP6.21
Rot. Bonds9

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

N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 66584342) has the molecular formula C25H26ClF2N5OS and a molecular weight of 518.03 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
PubChem CID66584342
Molecular FormulaC25H26ClF2N5OS
Molecular Weight518.03 g/mol
Exact Mass517.15
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESO=C(C=CCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1SCCF
InChIInChI=1S/C25H26ClF2N5OS/c26-19-13-17(6-7-20(19)28)31-25-18-14-22(23(35-12-8-27)15-21(18)29-16-30-25)32-24(34)5-4-11-33-9-2-1-3-10-33/h4-7,13-16H,1-3,8-12H2,(H,32,34)(H,29,30,31)
InChIKeyYIRMJUMHPHHBCF-UHFFFAOYSA-N
XLogP6.21
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.03
LogP ≤ 56.21
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-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 66584342) is N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is O=C(C=CCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1SCCF.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is YIRMJUMHPHHBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5OS/c26-19-13-17(6-7-20(19)28)31-25-18-14-22(23(35-12-8-27)15-21(18)29-16-30-25)32-24(34)5-4-11-33-9-2-1-3-10-33/h4-7,13-16H,1-3,8-12H2,(H,32,34)(H,29,30,31).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 518.03 g/mol, XLogP of 6.21, 9 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-(2-fluoroethylsulfanyl)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 66584342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).