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

C23H28FN5O2S — CID 158766923

IUPAC(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-2-methylpropan-1-one;sulfane
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@](C)(N)CO)C3)cc1.S
InChIInChI=1S/C23H26FN5O2.H2S/c1-15-3-9-18(10-4-15)26-21-20(16-5-7-17(24)8-6-16)27-19-13-28(11-12-29(19)21)22(31)23(2,25)14-30;/h3-10,26,30H,11-14,25H2,1-2H3;1H2/t23-;/m0./s1
InChIKeyIPJLMBYZANDROT-BQAIUKQQSA-N
MW457.58 g/mol
LogP2.91
Rot. Bonds5

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

(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-2-methylpropan-1-one;sulfane (PubChem CID 158766923) has the molecular formula C23H28FN5O2S and a molecular weight of 457.58 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]-3-hydroxy-2-methylpropan-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]-3-hydroxy-2-methylpropan-1-one;sulfane
PubChem CID158766923
Molecular FormulaC23H28FN5O2S
Molecular Weight457.58 g/mol
Exact Mass457.19
IUPAC Name(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-2-methylpropan-1-one;sulfane
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@](C)(N)CO)C3)cc1.S
InChIInChI=1S/C23H26FN5O2.H2S/c1-15-3-9-18(10-4-15)26-21-20(16-5-7-17(24)8-6-16)27-19-13-28(11-12-29(19)21)22(31)23(2,25)14-30;/h3-10,26,30H,11-14,25H2,1-2H3;1H2/t23-;/m0./s1
InChIKeyIPJLMBYZANDROT-BQAIUKQQSA-N
XLogP2.91
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-2-methylpropan-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]-3-hydroxy-2-methylpropan-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]-3-hydroxy-2-methylpropan-1-one;sulfane (CID 158766923) is (2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-2-methylpropan-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]-3-hydroxy-2-methylpropan-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]-3-hydroxy-2-methylpropan-1-one;sulfane is Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@](C)(N)CO)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]-3-hydroxy-2-methylpropan-1-one;sulfane?
The InChIKey is IPJLMBYZANDROT-BQAIUKQQSA-N. The full InChI is InChI=1S/C23H26FN5O2.H2S/c1-15-3-9-18(10-4-15)26-21-20(16-5-7-17(24)8-6-16)27-19-13-28(11-12-29(19)21)22(31)23(2,25)14-30;/h3-10,26,30H,11-14,25H2,1-2H3;1H2/t23-;/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]-3-hydroxy-2-methylpropan-1-one;sulfane?
(2S)-2-amino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-2-methylpropan-1-one;sulfane has a molecular weight of 457.58 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3-hydroxy-2-methylpropan-1-one;sulfane is sourced from PubChem (CID 158766923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).