(2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol

C21H24FN5O2S — CID 130226603

IUPAC(2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(N3CCN(Cc4ccc(F)cc4)CC3)nccn12
InChIInChI=1S/C21H24FN5O2S/c22-15-3-1-14(2-4-15)12-25-7-9-26(10-8-25)20-21-24-11-16(27(21)6-5-23-20)19-18(29)17(28)13-30-19/h1-6,11,17-19,28-29H,7-10,12-13H2/t17-,18-,19+/m1/s1
InChIKeyPPPYLOUNUAJWLJ-QRVBRYPASA-N
MW429.52 g/mol
LogP1.70
Rot. Bonds4

About (2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol

(2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (PubChem CID 130226603) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
PubChem CID130226603
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Name(2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(N3CCN(Cc4ccc(F)cc4)CC3)nccn12
InChIInChI=1S/C21H24FN5O2S/c22-15-3-1-14(2-4-15)12-25-7-9-26(10-8-25)20-21-24-11-16(27(21)6-5-23-20)19-18(29)17(28)13-30-19/h1-6,11,17-19,28-29H,7-10,12-13H2/t17-,18-,19+/m1/s1
InChIKeyPPPYLOUNUAJWLJ-QRVBRYPASA-N
XLogP1.70
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (CID 130226603) is (2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is O[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(N3CCN(Cc4ccc(F)cc4)CC3)nccn12.
What is the InChIKey of (2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The InChIKey is PPPYLOUNUAJWLJ-QRVBRYPASA-N. The full InChI is InChI=1S/C21H24FN5O2S/c22-15-3-1-14(2-4-15)12-25-7-9-26(10-8-25)20-21-24-11-16(27(21)6-5-23-20)19-18(29)17(28)13-30-19/h1-6,11,17-19,28-29H,7-10,12-13H2/t17-,18-,19+/m1/s1.
What are the key properties of (2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
(2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol has a molecular weight of 429.52 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is sourced from PubChem (CID 130226603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).