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

C20H22ClN5O3S — CID 130227172

IUPAC2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1Cl
InChIInChI=1S/C20H22ClN5O3S/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
InChIKeyWZMZHIXGXSFGBQ-ZACQAIPSSA-N
MW447.95 g/mol
LogP2.21
Rot. Bonds5

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

2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 130227172) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 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]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID130227172
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC Name2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1Cl
InChIInChI=1S/C20H22ClN5O3S/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
InChIKeyWZMZHIXGXSFGBQ-ZACQAIPSSA-N
XLogP2.21
TPSA102.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 52.21
H-Bond Donors ≤ 53
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]-N,N-dimethylbenzamide with MolForge

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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]-N,N-dimethylbenzamide?
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]-N,N-dimethylbenzamide (CID 130227172) is 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N,N-dimethylbenzamide.
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]-N,N-dimethylbenzamide?
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]-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1Cl.
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]-N,N-dimethylbenzamide?
The InChIKey is WZMZHIXGXSFGBQ-ZACQAIPSSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/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 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N,N-dimethylbenzamide?
2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 447.95 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 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]-N,N-dimethylbenzamide is sourced from PubChem (CID 130227172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).