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

C19H19FN4O2S — CID 130226429

IUPAC(2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NC3CC3c3cccc(F)c3)nccn12
InChIInChI=1S/C19H19FN4O2S/c20-11-3-1-2-10(6-11)12-7-13(12)23-18-19-22-8-14(24(19)5-4-21-18)17-16(26)15(25)9-27-17/h1-6,8,12-13,15-17,25-26H,7,9H2,(H,21,23)/t12?,13?,15-,16-,17+/m1/s1
InChIKeyNDNCLTZFOWIZBA-SSPCRKDCSA-N
MW386.45 g/mol
LogP2.35
Rot. Bonds4

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

(2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (PubChem CID 130226429) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
PubChem CID130226429
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name(2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NC3CC3c3cccc(F)c3)nccn12
InChIInChI=1S/C19H19FN4O2S/c20-11-3-1-2-10(6-11)12-7-13(12)23-18-19-22-8-14(24(19)5-4-21-18)17-16(26)15(25)9-27-17/h1-6,8,12-13,15-17,25-26H,7,9H2,(H,21,23)/t12?,13?,15-,16-,17+/m1/s1
InChIKeyNDNCLTZFOWIZBA-SSPCRKDCSA-N
XLogP2.35
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (CID 130226429) is (2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is O[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NC3CC3c3cccc(F)c3)nccn12.
What is the InChIKey of (2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The InChIKey is NDNCLTZFOWIZBA-SSPCRKDCSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c20-11-3-1-2-10(6-11)12-7-13(12)23-18-19-22-8-14(24(19)5-4-21-18)17-16(26)15(25)9-27-17/h1-6,8,12-13,15-17,25-26H,7,9H2,(H,21,23)/t12?,13?,15-,16-,17+/m1/s1.
What are the key properties of (2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
(2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol has a molecular weight of 386.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[8-[[2-(3-fluorophenyl)cyclopropyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is sourced from PubChem (CID 130226429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).