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

C29H31F2N5OS — CID 161433547

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

(2S)-2-amino-3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one;sulfane (PubChem CID 161433547) has the molecular formula C29H31F2N5OS and a molecular weight of 535.66 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one;sulfane.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one;sulfane
• PubChem CID: 161433547
• Molecular Formula: C29H31F2N5OS
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.22
• IUPAC Name: (2S)-2-amino-3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one;sulfane
• SMILES: Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@](C)(N)Cc2ccc(F)cc2)C3)cc1.S
• InChI: InChI=1S/C29H29F2N5O.H2S/c1-19-3-13-24(14-4-19)33-27-26(21-7-11-23(31)12-8-21)34-25-18-35(15-16-36(25)27)28(37)29(2,32)17-20-5-9-22(30)10-6-20;/h3-14,33H,15-18,32H2,1-2H3;1H2/t29-;/m0./s1
• InChIKey: VYIKESQIEVQNHH-JMAPEOGHSA-N
• XLogP: 5.30
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one;sulfane (CID 161433547) is (2S)-2-amino-3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one;sulfane.

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

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

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

The InChIKey is VYIKESQIEVQNHH-JMAPEOGHSA-N. The full InChI is InChI=1S/C29H29F2N5O.H2S/c1-19-3-13-24(14-4-19)33-27-26(21-7-11-23(31)12-8-21)34-25-18-35(15-16-36(25)27)28(37)29(2,32)17-20-5-9-22(30)10-6-20;/h3-14,33H,15-18,32H2,1-2H3;1H2/t29-;/m0./s1.

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

(2S)-2-amino-3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one;sulfane has a molecular weight of 535.66 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one;sulfane is sourced from PubChem (CID 161433547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).