3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine

C21H26Cl3N9 — CID 167668333

IUPAC3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine
SMILESCN1CCCCC1.CN1CCN(c2cnc(C#N)c(Cl)n2)CC1.N#Cc1ncc(Cl)nc1Cl
InChIInChI=1S/C10H12ClN5.C6H13N.C5HCl2N3/c1-15-2-4-16(5-3-15)9-7-13-8(6-12)10(11)14-9;1-7-5-3-2-4-6-7;6-4-2-9-3(1-8)5(7)10-4/h7H,2-5H2,1H3;2-6H2,1H3;2H
InChIKeySYOZZLOQOCTVFQ-UHFFFAOYSA-N
MW510.86 g/mol
LogP3.51
Rot. Bonds1

About 3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine

3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine (PubChem CID 167668333) has the molecular formula C21H26Cl3N9 and a molecular weight of 510.86 g/mol. Its IUPAC name is 3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine.

Molecular Properties

Compound Name3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine
PubChem CID167668333
Molecular FormulaC21H26Cl3N9
Molecular Weight510.86 g/mol
Exact Mass509.14
IUPAC Name3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine
SMILESCN1CCCCC1.CN1CCN(c2cnc(C#N)c(Cl)n2)CC1.N#Cc1ncc(Cl)nc1Cl
InChIInChI=1S/C10H12ClN5.C6H13N.C5HCl2N3/c1-15-2-4-16(5-3-15)9-7-13-8(6-12)10(11)14-9;1-7-5-3-2-4-6-7;6-4-2-9-3(1-8)5(7)10-4/h7H,2-5H2,1H3;2-6H2,1H3;2H
InChIKeySYOZZLOQOCTVFQ-UHFFFAOYSA-N
XLogP3.51
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.86
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-methylcarbamate;3-chloro-5-piperidin-1-ylpyrazine-2-carbonitrile;ethane
CID 144858007
tert-butyl carbamate;3-chloro-5-piperidin-1-ylpyrazine-2-carbonitrile;ethane
CID 144858058
3-chloro-5-piperidin-1-ylpyrazine-2-carbonitrile;ethane;4-methoxybenzamide
CID 144858072
3-chloro-5-[(3R)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pyrazine-2-carbonitrile
CID 118114798
N-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]acetamide
CID 118146345
N-[[1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]methyl]acetamide
CID 123632688
1-[1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-3-methylurea
CID 144857934
3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea
CID 118115329
1-[1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea
CID 118114934
3-(cyclopropylamino)-5-piperidin-1-ylpyrazine-2-carbonitrile
CID 144858009
tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile
CID 167661623
1-(2-chloropyrimidin-4-yl)-4-methyl-1,4-diazepane
CID 62343451

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine?
The IUPAC name of 3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine (CID 167668333) is 3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine.
What is the SMILES notation for 3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine?
The canonical SMILES for 3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine is CN1CCCCC1.CN1CCN(c2cnc(C#N)c(Cl)n2)CC1.N#Cc1ncc(Cl)nc1Cl.
What is the InChIKey of 3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine?
The InChIKey is SYOZZLOQOCTVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5.C6H13N.C5HCl2N3/c1-15-2-4-16(5-3-15)9-7-13-8(6-12)10(11)14-9;1-7-5-3-2-4-6-7;6-4-2-9-3(1-8)5(7)10-4/h7H,2-5H2,1H3;2-6H2,1H3;2H.
What are the key properties of 3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine?
3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine has a molecular weight of 510.86 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile;3,5-dichloropyrazine-2-carbonitrile;1-methylpiperidine is sourced from PubChem (CID 167668333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).