1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone

C26H27Cl2N9O2 — CID 56837037

IUPAC1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone
SMILESO=C(CNc1c(-c2ccc(N3CCCC3)nc2)nc2cnccn12)N1CCN(c2c(Cl)c[n+]([O-])cc2Cl)CC1
InChIInChI=1S/C26H27Cl2N9O2/c27-19-16-36(39)17-20(28)25(19)35-11-9-34(10-12-35)23(38)15-31-26-24(32-22-14-29-5-8-37(22)26)18-3-4-21(30-13-18)33-6-1-2-7-33/h3-5,8,13-14,16-17,31H,1-2,6-7,9-12,15H2
InChIKeyVRDKTSFLECRJMG-UHFFFAOYSA-N
MW568.47 g/mol
LogP3.09
Rot. Bonds6

About 1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone

1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone (PubChem CID 56837037) has the molecular formula C26H27Cl2N9O2 and a molecular weight of 568.47 g/mol. Its IUPAC name is 1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone
PubChem CID56837037
Molecular FormulaC26H27Cl2N9O2
Molecular Weight568.47 g/mol
Exact Mass567.17
IUPAC Name1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone
SMILESO=C(CNc1c(-c2ccc(N3CCCC3)nc2)nc2cnccn12)N1CCN(c2c(Cl)c[n+]([O-])cc2Cl)CC1
InChIInChI=1S/C26H27Cl2N9O2/c27-19-16-36(39)17-20(28)25(19)35-11-9-34(10-12-35)23(38)15-31-26-24(32-22-14-29-5-8-37(22)26)18-3-4-21(30-13-18)33-6-1-2-7-33/h3-5,8,13-14,16-17,31H,1-2,6-7,9-12,15H2
InChIKeyVRDKTSFLECRJMG-UHFFFAOYSA-N
XLogP3.09
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone?
The IUPAC name of 1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone (CID 56837037) is 1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone.
What is the SMILES notation for 1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone?
The canonical SMILES for 1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone is O=C(CNc1c(-c2ccc(N3CCCC3)nc2)nc2cnccn12)N1CCN(c2c(Cl)c[n+]([O-])cc2Cl)CC1.
What is the InChIKey of 1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone?
The InChIKey is VRDKTSFLECRJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N9O2/c27-19-16-36(39)17-20(28)25(19)35-11-9-34(10-12-35)23(38)15-31-26-24(32-22-14-29-5-8-37(22)26)18-3-4-21(30-13-18)33-6-1-2-7-33/h3-5,8,13-14,16-17,31H,1-2,6-7,9-12,15H2.
What are the key properties of 1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone?
1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone has a molecular weight of 568.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)piperazin-1-yl]-2-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone is sourced from PubChem (CID 56837037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).