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

C26H28ClF2N5OS — CID 73032044

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
SMILESO=C(C=CCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1SCCF
InChIInChI=1S/C26H28ClF2N5OS/c27-20-14-18(7-8-21(20)29)32-26-19-15-23(24(36-13-9-28)16-22(19)30-17-31-26)33-25(35)6-2-5-12-34-10-3-1-4-11-34/h2,6-8,14-17H,1,3-5,9-13H2,(H,33,35)(H,30,31,32)
InChIKeyCNIOXRKWQPFYGE-UHFFFAOYSA-N
MW532.06 g/mol
LogP6.60
Rot. Bonds10

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

N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide (PubChem CID 73032044) has the molecular formula C26H28ClF2N5OS and a molecular weight of 532.06 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
PubChem CID73032044
Molecular FormulaC26H28ClF2N5OS
Molecular Weight532.06 g/mol
Exact Mass531.17
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
SMILESO=C(C=CCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1SCCF
InChIInChI=1S/C26H28ClF2N5OS/c27-20-14-18(7-8-21(20)29)32-26-19-15-23(24(36-13-9-28)16-22(19)30-17-31-26)33-25(35)6-2-5-12-34-10-3-1-4-11-34/h2,6-8,14-17H,1,3-5,9-13H2,(H,33,35)(H,30,31,32)
InChIKeyCNIOXRKWQPFYGE-UHFFFAOYSA-N
XLogP6.60
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.06
LogP ≤ 56.60
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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Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
CID 11706012
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
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide
CID 58865003
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-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide
CID 54178033

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide (CID 73032044) is N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide is O=C(C=CCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1SCCF.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide?
The InChIKey is CNIOXRKWQPFYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N5OS/c27-20-14-18(7-8-21(20)29)32-26-19-15-23(24(36-13-9-28)16-22(19)30-17-31-26)33-25(35)6-2-5-12-34-10-3-1-4-11-34/h2,6-8,14-17H,1,3-5,9-13H2,(H,33,35)(H,30,31,32).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(2-fluoroethylsulfanyl)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide has a molecular weight of 532.06 g/mol, XLogP of 6.60, 10 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]-5-piperidin-1-ylpent-2-enamide is sourced from PubChem (CID 73032044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).