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

C29H31BrFN5OS — CID 161395267

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

(3S)-3-amino-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;sulfane (PubChem CID 161395267) has the molecular formula C29H31BrFN5OS and a molecular weight of 596.57 g/mol. Its IUPAC name is (3S)-3-amino-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;sulfane.

Molecular Properties

• Compound Name: (3S)-3-amino-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;sulfane
• PubChem CID: 161395267
• Molecular Formula: C29H31BrFN5OS
• Molecular Weight: 596.57 g/mol
• Exact Mass: 595.14
• IUPAC Name: (3S)-3-amino-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;sulfane
• SMILES: Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)C[C@@H](N)Cc2ccc(Br)cc2)C3)cc1.S
• InChI: InChI=1S/C29H29BrFN5O.H2S/c1-19-2-12-25(13-3-19)33-29-28(21-6-10-23(31)11-7-21)34-26-18-35(14-15-36(26)29)27(37)17-24(32)16-20-4-8-22(30)9-5-20;/h2-13,24,33H,14-18,32H2,1H3;1H2/t24-;/m0./s1
• InChIKey: VTNAPWNPYPJBGV-JIDHJSLPSA-N
• XLogP: 5.92
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.57
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;sulfane?

The IUPAC name of (3S)-3-amino-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;sulfane (CID 161395267) is (3S)-3-amino-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;sulfane.

What is the SMILES notation for (3S)-3-amino-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;sulfane?

The canonical SMILES for (3S)-3-amino-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;sulfane is Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)C[C@@H](N)Cc2ccc(Br)cc2)C3)cc1.S.

What is the InChIKey of (3S)-3-amino-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;sulfane?

The InChIKey is VTNAPWNPYPJBGV-JIDHJSLPSA-N. The full InChI is InChI=1S/C29H29BrFN5O.H2S/c1-19-2-12-25(13-3-19)33-29-28(21-6-10-23(31)11-7-21)34-26-18-35(14-15-36(26)29)27(37)17-24(32)16-20-4-8-22(30)9-5-20;/h2-13,24,33H,14-18,32H2,1H3;1H2/t24-;/m0./s1.

What are the key properties of (3S)-3-amino-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;sulfane?

(3S)-3-amino-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;sulfane has a molecular weight of 596.57 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;sulfane is sourced from PubChem (CID 161395267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).