7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile

C21H22ClN7 — CID 56952930

IUPAC7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile
SMILESCN1CCN(CCNc2nc3cc(Cl)c(C#N)cc3nc2-c2ccccn2)CC1
InChIInChI=1S/C21H22ClN7/c1-28-8-10-29(11-9-28)7-6-25-21-20(17-4-2-3-5-24-17)26-18-12-15(14-23)16(22)13-19(18)27-21/h2-5,12-13H,6-11H2,1H3,(H,25,27)
InChIKeyGFSFISOMXQWEHI-UHFFFAOYSA-N
MW407.91 g/mol
LogP2.88
Rot. Bonds5

About 7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile

7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile (PubChem CID 56952930) has the molecular formula C21H22ClN7 and a molecular weight of 407.91 g/mol. Its IUPAC name is 7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile
PubChem CID56952930
Molecular FormulaC21H22ClN7
Molecular Weight407.91 g/mol
Exact Mass407.16
IUPAC Name7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile
SMILESCN1CCN(CCNc2nc3cc(Cl)c(C#N)cc3nc2-c2ccccn2)CC1
InChIInChI=1S/C21H22ClN7/c1-28-8-10-29(11-9-28)7-6-25-21-20(17-4-2-3-5-24-17)26-18-12-15(14-23)16(22)13-19(18)27-21/h2-5,12-13H,6-11H2,1H3,(H,25,27)
InChIKeyGFSFISOMXQWEHI-UHFFFAOYSA-N
XLogP2.88
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile?
The IUPAC name of 7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile (CID 56952930) is 7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile.
What is the SMILES notation for 7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile?
The canonical SMILES for 7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile is CN1CCN(CCNc2nc3cc(Cl)c(C#N)cc3nc2-c2ccccn2)CC1.
What is the InChIKey of 7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile?
The InChIKey is GFSFISOMXQWEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7/c1-28-8-10-29(11-9-28)7-6-25-21-20(17-4-2-3-5-24-17)26-18-12-15(14-23)16(22)13-19(18)27-21/h2-5,12-13H,6-11H2,1H3,(H,25,27).
What are the key properties of 7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile?
7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile has a molecular weight of 407.91 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile is sourced from PubChem (CID 56952930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).