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

C24H27ClFN5O — CID 58179102

IUPAC(2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H27ClFN5O/c1-24(2,3)21(27)23(32)30-12-13-31-19(14-30)29-20(15-4-8-17(26)9-5-15)22(31)28-18-10-6-16(25)7-11-18/h4-11,21,28H,12-14,27H2,1-3H3/t21-/m1/s1
InChIKeyUBTNQNDJOBDXND-OAQYLSRUSA-N
MW455.97 g/mol
LogP4.80
Rot. Bonds4

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

(2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one (PubChem CID 58179102) has the molecular formula C24H27ClFN5O and a molecular weight of 455.97 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one
PubChem CID58179102
Molecular FormulaC24H27ClFN5O
Molecular Weight455.97 g/mol
Exact Mass455.19
IUPAC Name(2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H27ClFN5O/c1-24(2,3)21(27)23(32)30-12-13-31-19(14-30)29-20(15-4-8-17(26)9-5-15)22(31)28-18-10-6-16(25)7-11-18/h4-11,21,28H,12-14,27H2,1-3H3/t21-/m1/s1
InChIKeyUBTNQNDJOBDXND-OAQYLSRUSA-N
XLogP4.80
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 58179168
(2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 58178877
(2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane
CID 159727852
2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 58179088
2-amino-1-[2-(4-chlorophenyl)-3-(4-fluoroanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 53387401
(2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methylbutan-1-one
CID 57495867
(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
(2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)propan-1-one
CID 58178772
(2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 58179319
(3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide
CID 58179349
1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(4-methylphenyl)propan-1-one
CID 123861705
2-amino-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one
CID 58178933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one (CID 58179102) is (2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)cc2)C1.
What is the InChIKey of (2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one?
The InChIKey is UBTNQNDJOBDXND-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27ClFN5O/c1-24(2,3)21(27)23(32)30-12-13-31-19(14-30)29-20(15-4-8-17(26)9-5-15)22(31)28-18-10-6-16(25)7-11-18/h4-11,21,28H,12-14,27H2,1-3H3/t21-/m1/s1.
What are the key properties of (2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one has a molecular weight of 455.97 g/mol, XLogP of 4.80, 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-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 58179102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).