(Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one

C26H28FN5OS — CID 88986227

IUPAC(Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one
SMILESC=CS/C=C(\N)CCC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(C)cc2)C1
InChIInChI=1S/C26H28FN5OS/c1-3-34-17-21(28)10-13-24(33)31-14-15-32-23(16-31)30-25(19-6-8-20(27)9-7-19)26(32)29-22-11-4-18(2)5-12-22/h3-9,11-12,17,29H,1,10,13-16,28H2,2H3/b21-17-
InChIKeyFNABCLYEUKQSBN-FXBPSFAMSA-N
MW477.61 g/mol
LogP5.54
Rot. Bonds8

About (Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one

(Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one (PubChem CID 88986227) has the molecular formula C26H28FN5OS and a molecular weight of 477.61 g/mol. Its IUPAC name is (Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one.

Molecular Properties

Compound Name(Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one
PubChem CID88986227
Molecular FormulaC26H28FN5OS
Molecular Weight477.61 g/mol
Exact Mass477.20
IUPAC Name(Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one
SMILESC=CS/C=C(\N)CCC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(C)cc2)C1
InChIInChI=1S/C26H28FN5OS/c1-3-34-17-21(28)10-13-24(33)31-14-15-32-23(16-31)30-25(19-6-8-20(27)9-7-19)26(32)29-22-11-4-18(2)5-12-22/h3-9,11-12,17,29H,1,10,13-16,28H2,2H3/b21-17-
InChIKeyFNABCLYEUKQSBN-FXBPSFAMSA-N
XLogP5.54
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one?
The IUPAC name of (Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one (CID 88986227) is (Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one.
What is the SMILES notation for (Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one?
The canonical SMILES for (Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one is C=CS/C=C(\N)CCC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(C)cc2)C1.
What is the InChIKey of (Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one?
The InChIKey is FNABCLYEUKQSBN-FXBPSFAMSA-N. The full InChI is InChI=1S/C26H28FN5OS/c1-3-34-17-21(28)10-13-24(33)31-14-15-32-23(16-31)30-25(19-6-8-20(27)9-7-19)26(32)29-22-11-4-18(2)5-12-22/h3-9,11-12,17,29H,1,10,13-16,28H2,2H3/b21-17-.
What are the key properties of (Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one?
(Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one has a molecular weight of 477.61 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-5-ethenylsulfanyl-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pent-4-en-1-one is sourced from PubChem (CID 88986227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).