8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium

C27H32ClF2N6S+ — CID 163462272

IUPAC8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium
SMILESCC(c1c(F)ccc(F)c1Cl)N1CC[N+](C)(C)c2ncc(Sc3cccc(N4CCN(C)CC4)c3)nc21
InChIInChI=1S/C27H32ClF2N6S/c1-18(24-21(29)8-9-22(30)25(24)28)35-14-15-36(3,4)27-26(35)32-23(17-31-27)37-20-7-5-6-19(16-20)34-12-10-33(2)11-13-34/h5-9,16-18H,10-15H2,1-4H3/q+1
InChIKeyRZPGKAMGPZMRFV-UHFFFAOYSA-N
MW546.11 g/mol
LogP5.46
Rot. Bonds5

About 8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium

8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium (PubChem CID 163462272) has the molecular formula C27H32ClF2N6S+ and a molecular weight of 546.11 g/mol. Its IUPAC name is 8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium.

Molecular Properties

Compound Name8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium
PubChem CID163462272
Molecular FormulaC27H32ClF2N6S+
Molecular Weight546.11 g/mol
Exact Mass545.21
IUPAC Name8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium
SMILESCC(c1c(F)ccc(F)c1Cl)N1CC[N+](C)(C)c2ncc(Sc3cccc(N4CCN(C)CC4)c3)nc21
InChIInChI=1S/C27H32ClF2N6S/c1-18(24-21(29)8-9-22(30)25(24)28)35-14-15-36(3,4)27-26(35)32-23(17-31-27)37-20-7-5-6-19(16-20)34-12-10-33(2)11-13-34/h5-9,16-18H,10-15H2,1-4H3/q+1
InChIKeyRZPGKAMGPZMRFV-UHFFFAOYSA-N
XLogP5.46
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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1-[1-[5-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]ethyl]-4-(3-chlorophenyl)piperazine
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2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
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1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine
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2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium?
The IUPAC name of 8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium (CID 163462272) is 8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium.
What is the SMILES notation for 8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium?
The canonical SMILES for 8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium is CC(c1c(F)ccc(F)c1Cl)N1CC[N+](C)(C)c2ncc(Sc3cccc(N4CCN(C)CC4)c3)nc21.
What is the InChIKey of 8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium?
The InChIKey is RZPGKAMGPZMRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF2N6S/c1-18(24-21(29)8-9-22(30)25(24)28)35-14-15-36(3,4)27-26(35)32-23(17-31-27)37-20-7-5-6-19(16-20)34-12-10-33(2)11-13-34/h5-9,16-18H,10-15H2,1-4H3/q+1.
What are the key properties of 8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium?
8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium has a molecular weight of 546.11 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2-chloro-3,6-difluorophenyl)ethyl]-5,5-dimethyl-2-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-6,7-dihydropyrazino[2,3-b]pyrazin-5-ium is sourced from PubChem (CID 163462272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).