5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide

C20H22FN5O3S — CID 130226638

IUPAC5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1F
InChIInChI=1S/C20H22FN5O3S/c1-25(2)20(29)12-7-11(3-4-13(12)21)8-23-18-19-24-9-14(26(19)6-5-22-18)17-16(28)15(27)10-30-17/h3-7,9,15-17,27-28H,8,10H2,1-2H3,(H,22,23)/t15-,16-,17+/m1/s1
InChIKeyPLXQLOYISFAQEL-ZACQAIPSSA-N
MW431.49 g/mol
LogP1.69
Rot. Bonds5

About 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide

5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 130226638) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID130226638
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1F
InChIInChI=1S/C20H22FN5O3S/c1-25(2)20(29)12-7-11(3-4-13(12)21)8-23-18-19-24-9-14(26(19)6-5-22-18)17-16(28)15(27)10-30-17/h3-7,9,15-17,27-28H,8,10H2,1-2H3,(H,22,23)/t15-,16-,17+/m1/s1
InChIKeyPLXQLOYISFAQEL-ZACQAIPSSA-N
XLogP1.69
TPSA102.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide with MolForge

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Related Compounds

4-(((3-((2S,3R,4S)-3,4-dihydroxytetrahydrothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino)methyl)-2-fluoro-N-methylbenzamide
CID 130226399
(2S,3R,4S)-2-(8-((2-(3-fluorophenyl)cyclopropyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226429
4-(((3-((2S,3R,4S)-3,4-dihydroxytetrahydrothiophen-2-yl)imidazo[1,2-a]pyrazin-8-yl)amino)methyl)-2-fluoro-N-methylbenzamide
CID 130226441
Methyl 5-(((3-((2S,3R,4S)-3,4-dihydroxytetrahydrothiophen-2-yl)imidazo[1,2-a]pyrazin-8-yl)amino)methyl)-2-fluorobenzoate
CID 130226562
(2S,3R,4S)-2-(8-((2-fluorophenethyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226600
(2S,3R,4S)-2-(8-((3-chloro-4-fluorobenzyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226611
(2S,3R,4S)-2-(8-((3-fluorophenethyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226771
(2S,3R,4S)-2-(8-((4-fluorophenethyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226786
(2S,3R,4S)-2-(8-((3-(trifluoromethyl)benzyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130227165
(2S,3R,4S)-2-(8-((3-fluorobenzyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130227193
5-(((3-((2S,3R,4S)-3,4-dihydroxytetrahydrothiophen-2-yl)imidazo[1,2-a]pyrazin-8-yl)amino)methyl)-2-fluorobenzoic acid 2,2,2-trifluoroacetic acid
CID 130228048
(2S,3R,4S)-2-(8-(4-(4-fluorobenzyl)piperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226603

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide (CID 130226638) is 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1F.
What is the InChIKey of 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is PLXQLOYISFAQEL-ZACQAIPSSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-25(2)20(29)12-7-11(3-4-13(12)21)8-23-18-19-24-9-14(26(19)6-5-22-18)17-16(28)15(27)10-30-17/h3-7,9,15-17,27-28H,8,10H2,1-2H3,(H,22,23)/t15-,16-,17+/m1/s1.
What are the key properties of 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide?
5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 431.49 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 130226638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).