[2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium

C30H36F2N7O2S+ — CID 166890010

IUPAC[2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1SN1CCN(C(=O)C[N+](C)(C)C)CC1
InChIInChI=1S/C30H36F2N7O2S/c1-6-20-17-21(7-10-25(20)42-37-15-13-36(14-16-37)26(40)19-39(2,3)4)35-29-30-34-18-23(38(30)12-11-33-29)22-8-9-24(41-5)28(32)27(22)31/h7-12,17-18H,6,13-16,19H2,1-5H3,(H,33,35)/q+1
InChIKeyQAEVUAMDFKXNEM-UHFFFAOYSA-N
MW596.73 g/mol
LogP4.85
Rot. Bonds9

About [2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium

[2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium (PubChem CID 166890010) has the molecular formula C30H36F2N7O2S+ and a molecular weight of 596.73 g/mol. Its IUPAC name is [2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium
PubChem CID166890010
Molecular FormulaC30H36F2N7O2S+
Molecular Weight596.73 g/mol
Exact Mass596.26
IUPAC Name[2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1SN1CCN(C(=O)C[N+](C)(C)C)CC1
InChIInChI=1S/C30H36F2N7O2S/c1-6-20-17-21(7-10-25(20)42-37-15-13-36(14-16-37)26(40)19-39(2,3)4)35-29-30-34-18-23(38(30)12-11-33-29)22-8-9-24(41-5)28(32)27(22)31/h7-12,17-18H,6,13-16,19H2,1-5H3,(H,33,35)/q+1
InChIKeyQAEVUAMDFKXNEM-UHFFFAOYSA-N
XLogP4.85
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium (CID 166890010) is [2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1SN1CCN(C(=O)C[N+](C)(C)C)CC1.
What is the InChIKey of [2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium?
The InChIKey is QAEVUAMDFKXNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N7O2S/c1-6-20-17-21(7-10-25(20)42-37-15-13-36(14-16-37)26(40)19-39(2,3)4)35-29-30-34-18-23(38(30)12-11-33-29)22-8-9-24(41-5)28(32)27(22)31/h7-12,17-18H,6,13-16,19H2,1-5H3,(H,33,35)/q+1.
What are the key properties of [2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium?
[2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium has a molecular weight of 596.73 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 166890010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).