(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane

C22H26FN5OS — CID 159452854

IUPAC(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@H](C)N)C3)cc1.S
InChIInChI=1S/C22H24FN5O.H2S/c1-14-3-9-18(10-4-14)25-21-20(16-5-7-17(23)8-6-16)26-19-13-27(11-12-28(19)21)22(29)15(2)24;/h3-10,15,25H,11-13,24H2,1-2H3;1H2/t15-;/m0./s1
InChIKeyLTPFWUDNJMXKPZ-RSAXXLAASA-N
MW427.55 g/mol
LogP3.54
Rot. Bonds4

About (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane

(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane (PubChem CID 159452854) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane.

Molecular Properties

Compound Name(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane
PubChem CID159452854
Molecular FormulaC22H26FN5OS
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC Name(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@H](C)N)C3)cc1.S
InChIInChI=1S/C22H24FN5O.H2S/c1-14-3-9-18(10-4-14)25-21-20(16-5-7-17(23)8-6-16)26-19-13-27(11-12-28(19)21)22(29)15(2)24;/h3-10,15,25H,11-13,24H2,1-2H3;1H2/t15-;/m0./s1
InChIKeyLTPFWUDNJMXKPZ-RSAXXLAASA-N
XLogP3.54
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane?
The IUPAC name of (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane (CID 159452854) is (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane.
What is the SMILES notation for (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane?
The canonical SMILES for (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane is Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@H](C)N)C3)cc1.S.
What is the InChIKey of (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane?
The InChIKey is LTPFWUDNJMXKPZ-RSAXXLAASA-N. The full InChI is InChI=1S/C22H24FN5O.H2S/c1-14-3-9-18(10-4-14)25-21-20(16-5-7-17(23)8-6-16)26-19-13-27(11-12-28(19)21)22(29)15(2)24;/h3-10,15,25H,11-13,24H2,1-2H3;1H2/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane?
(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane has a molecular weight of 427.55 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;sulfane is sourced from PubChem (CID 159452854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).