2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid

C19H19ClN4O4S — CID 130229174

IUPAC2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid
SMILESCc1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)cc(C(=O)O)c1Cl
InChIInChI=1S/C19H19ClN4O4S/c1-9-4-10(5-11(14(9)20)19(27)28)6-22-17-18-23-7-12(24(18)3-2-21-17)16-15(26)13(25)8-29-16/h2-5,7,13,15-16,25-26H,6,8H2,1H3,(H,21,22)(H,27,28)/t13-,15-,16+/m1/s1
InChIKeyFIKPLNNLPWYJDS-BMFZPTHFSA-N
MW434.91 g/mol
LogP2.51
Rot. Bonds5

About 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid

2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid (PubChem CID 130229174) has the molecular formula C19H19ClN4O4S and a molecular weight of 434.91 g/mol. Its IUPAC name is 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid
PubChem CID130229174
Molecular FormulaC19H19ClN4O4S
Molecular Weight434.91 g/mol
Exact Mass434.08
IUPAC Name2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid
SMILESCc1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)cc(C(=O)O)c1Cl
InChIInChI=1S/C19H19ClN4O4S/c1-9-4-10(5-11(14(9)20)19(27)28)6-22-17-18-23-7-12(24(18)3-2-21-17)16-15(26)13(25)8-29-16/h2-5,7,13,15-16,25-26H,6,8H2,1H3,(H,21,22)(H,27,28)/t13-,15-,16+/m1/s1
InChIKeyFIKPLNNLPWYJDS-BMFZPTHFSA-N
XLogP2.51
TPSA119.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 5-(((3-((2S,3R,4S)-3,4-dihydroxytetrahydrothiophen-2-yl)imidazo[1,2-a]pyrazin-8-yl)amino)methyl)-2-fluorobenzoate
CID 130226562
5-(((3-((2S,3R,4S)-3,4-dihydroxytetrahydrothiophen-2-yl)imidazo[1,2-a]pyrazin-8-yl)amino)methyl)-2-fluoro-N,N-dimethylbenzamide
CID 130226638
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
methyl 2-chloro-5-(((3-((2S,3R,4S)-3,4-dihydroxytetrahydrothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino)methyl)benzoate
CID 130226370
2-chloro-5-(((3-((2S,3R,4S)-3,4-dihydroxytetrahydrothiophen-2-yl)imidazo[1,2-a]pyrazin-8-yl)amino)methyl)benzoic acid 2,2,2-trifluoroacetic acid
CID 130226383
(2S,3R,4S)-2-(8-((2,4-dichlorobenzyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226517
(2S,3R,4S)-2-(8-((2-chlorobenzyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226536
3-chloro-N-(3-((2S,3R,4S)-3,4-dihydroxytetrahydrothiophen-2-yl)imidazo[1,2-a]pyrazin-8-yl)benzamide
CID 130226587
Methyl2-chloro-5-(((3-((2S,3R,4S)-3,4-dihydroxytetrahydrothiophen-2-yl)imidazo[1,2-a]pyrazin-8-yl)amino)methyl)benzoate
CID 130226774
2-chloro-4-(((3-((2S,3R,4S)-3,4-dihydroxytetrahydrothiophen-2-yl)imidazo[1,2-a]pyrazin-8-yl)amino)methyl)-N-methylbenzamide
CID 130227152
2-chloro-5-(((3-((2S,3R,4S)-3,4-dihydroxytetrahydrothiophen-2-yl)imidazo[1,2-a]pyrazin-8-yl)amino)methyl)-N,N-dimethylbenzamide
CID 130227172
(2S,3R,4S)-2-(8-((4-chlorobenzyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130227243

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid?
The IUPAC name of 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid (CID 130229174) is 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid?
The canonical SMILES for 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid is Cc1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)cc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid?
The InChIKey is FIKPLNNLPWYJDS-BMFZPTHFSA-N. The full InChI is InChI=1S/C19H19ClN4O4S/c1-9-4-10(5-11(14(9)20)19(27)28)6-22-17-18-23-7-12(24(18)3-2-21-17)16-15(26)13(25)8-29-16/h2-5,7,13,15-16,25-26H,6,8H2,1H3,(H,21,22)(H,27,28)/t13-,15-,16+/m1/s1.
What are the key properties of 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid?
2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid has a molecular weight of 434.91 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-3-methylbenzoic acid is sourced from PubChem (CID 130229174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).