(1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol

C21H24N4O3S — CID 54597160

IUPAC(1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(NC[C@H](O)c3ccccc3)n2)cc1
InChIInChI=1S/C21H24N4O3S/c1-14(2)29(27,28)17-10-8-15(9-11-17)18-12-23-20(22)21(25-18)24-13-19(26)16-6-4-3-5-7-16/h3-12,14,19,26H,13H2,1-2H3,(H2,22,23)(H,24,25)/t19-/m0/s1
InChIKeyOCYVVMOJDBDQDB-IBGZPJMESA-N
MW412.52 g/mol
LogP3.05
Rot. Bonds7

About (1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol

(1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol (PubChem CID 54597160) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol
PubChem CID54597160
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name(1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(NC[C@H](O)c3ccccc3)n2)cc1
InChIInChI=1S/C21H24N4O3S/c1-14(2)29(27,28)17-10-8-15(9-11-17)18-12-23-20(22)21(25-18)24-13-19(26)16-6-4-3-5-7-16/h3-12,14,19,26H,13H2,1-2H3,(H2,22,23)(H,24,25)/t19-/m0/s1
InChIKeyOCYVVMOJDBDQDB-IBGZPJMESA-N
XLogP3.05
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[2-Amino-5-(4-methylsulfonylphenyl)-3-pyridyl]-2-pyridyl]methanol
CID 53311484
2-[[6-(4-Methylsulfanylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918525
(1R)-2-[[6-(4-ethylsulfanylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918602
5-(4-(Isopropylsulfonyl)phenyl)-3-(3-phenyl-4,5-dihydroisoxazol-5-yl)pyrazin-2-amine
CID 71521995
3-[3-[4-(Methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 71557894
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]benzenesulfonamide
CID 90312922
4''-(5-aminopyrazin-2-yl)-3''-fluoro-N-((1S,2S)-1-hydroxy-1-phenylpropan-2-yl)-N-methyl-[1,1''-biphenyl]-2-sulfonamide
CID 90313912
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 90326396
[2-Fluoro-4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate
CID 59471710
[2-Fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate
CID 59471851
[2-Fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate
CID 59471852
[4-[(2-Fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate
CID 59472202

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol?
The IUPAC name of (1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol (CID 54597160) is (1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol.
What is the SMILES notation for (1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol?
The canonical SMILES for (1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(NC[C@H](O)c3ccccc3)n2)cc1.
What is the InChIKey of (1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol?
The InChIKey is OCYVVMOJDBDQDB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14(2)29(27,28)17-10-8-15(9-11-17)18-12-23-20(22)21(25-18)24-13-19(26)16-6-4-3-5-7-16/h3-12,14,19,26H,13H2,1-2H3,(H2,22,23)(H,24,25)/t19-/m0/s1.
What are the key properties of (1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol?
(1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol has a molecular weight of 412.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol is sourced from PubChem (CID 54597160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).